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ASINEX-ZINC00230715

 MMsINC code: MMs00095032
Type: Neutral
Formula: C9H9NO4
SMILES:   OC(=O)c1ccc(NCC(O)=O)cc1
InChI:   InChI=1/C9H9NO4/c11-8(12)5-10-7-3-1-6(2-4-7)9(13)14/h1-4,10H,5H2,(H,11,12)(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.174 g/mol  logS: -1.14658  SlogP: 0.8813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00695421  Sterimol/B1: 2.37266  Sterimol/B2: 2.37646  Sterimol/B3: 2.66674
  Sterimol/B4: 4.88321  Sterimol/L: 13.897 
 
 Surface and Volume Properties
  Accessible surface: 383.836  Positive charged surface: 220.977  Negative charged surface: 162.859  Volume: 171.5
  Hydrophobic surface: 166.71  Hydrophilic surface: 217.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00095033
ASINEX-ZINC00230715