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PUBCHEM-ZINC02527899

 MMsINC code: MMs02893839
Type: Neutral
Formula: C9H9NO5
SMILES:   Oc1ccc(O)cc1C(=O)NCC(O)=O
InChI:   InChI=1/C9H9NO5/c11-5-1-2-7(12)6(3-5)9(15)10-4-8(13)14/h1-3,11-12H,4H2,(H,10,15)(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.173 g/mol  logS: -0.80295  SlogP: -0.0878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123436  Sterimol/B1: 2.17751  Sterimol/B2: 2.56706  Sterimol/B3: 3.9924
  Sterimol/B4: 4.96625  Sterimol/L: 13.0723 
 
 Surface and Volume Properties
  Accessible surface: 399.408  Positive charged surface: 240.566  Negative charged surface: 158.842  Volume: 177.125
  Hydrophobic surface: 158.825  Hydrophilic surface: 240.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02893840
PUBCHEM-ZINC02527899