Drug Information

Drug ID:  NPD518
Drug Name:  
Molecular Formula:  C11H13NO3
Canonical SMILES:  COC(=O)c1ccccc1C(=O)N(C)C
Standard InCHI:  "InChI=1S/C11H13NO3/c1-12(2)10(13)8-6-4-5-7-9(8)11(14)15-3/h4-7H,1-3H3"
Standard InCHIKey:  HJPZFXYWMRWNHV-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD518

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
Intermediate Similarity 0.7586 NPC564393
Remote Similarity 0.6071 NPC31786
Remote Similarity 0.5152 NPC593208

Drug Structure

External Identifiers

TTD   DNCL002647
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   213517
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  207.09
ALogP  -0.419
MLogP  2.23
XLogP  1.945
HDA  4
HBD  0
Rotatable Bonds  7
TPSA  46.61
RO5 Violation  0