Drug Information

Drug ID:  NPD335
Drug Name:  
Molecular Formula:  C10H16N2O8
Canonical SMILES:  [O-]C(=O)CN(CC(=O)[O-])CCN(CC(=O)O)CC(=O)O
Standard InCHI:  InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-2
Standard InCHIKey:  KCXVZYZYPLLWCC-UHFFFAOYSA-L
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD335

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
Intermediate Similarity 0.7368 NPC59650
Intermediate Similarity 0.7317 NPC216443
Remote Similarity 0.6458 NPC195448
Remote Similarity 0.6429 NPC134570
Remote Similarity 0.6222 NPC274550
Remote Similarity 0.6136 NPC69179
Remote Similarity 0.6042 NPC198301
Remote Similarity 0.5952 NPC260324
Remote Similarity 0.5909 NPC1591
Remote Similarity 0.5862 NPC177191
Remote Similarity 0.5854 NPC325909
Remote Similarity 0.575 NPC126681
Remote Similarity 0.5714 NPC40511

Drug Structure

External Identifiers

TTD   DIB004075
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  290.08
ALogP  -3.0724
MLogP  1.46
XLogP  -3.518
HDA  10
HBD  2
Rotatable Bonds  15
TPSA  161.34
RO5 Violation  1