Drug Information

Drug ID:  NPD9205
Drug Name:  Aceglumate
Molecular Formula:  C7H11NO5
Canonical SMILES:  OC(=O)CCC(C(=O)O)N=C(O)C
Standard InCHI:  InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)
Standard InCHIKey:  RFMMMVDNIPUKGG-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9205

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

Drug Structure

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External Identifiers

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

Drug Properties

Molecular Weight  189.06
ALogP  -0.9616
MLogP  1.57
XLogP  -0.727
HDA  6
HBD  3
Rotatable Bonds  9
TPSA  107.19
RO5 Violation  0