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PUBCHEM-ZINC06092579

 MMsINC code: MMs03538713
Type: Ionized
Formula: C12H9O4-
SMILES:   O(CC(=O)[O-])c1cc2cc(O)ccc2cc1
InChI:   InChI=1/C12H10O4/c13-10-3-1-8-2-4-11(6-9(8)5-10)16-7-12(14)15/h1-6,13H,7H2,(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.2 g/mol  logS: -3.20748  SlogP: 0.6741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166395  Sterimol/B1: 2.89428  Sterimol/B2: 2.92951  Sterimol/B3: 2.95914
  Sterimol/B4: 5.33098  Sterimol/L: 13.6747 
 
 Surface and Volume Properties
  Accessible surface: 413.369  Positive charged surface: 202.81  Negative charged surface: 200.54  Volume: 196.625
  Hydrophobic surface: 261.036  Hydrophilic surface: 152.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03538712
PUBCHEM-ZINC06092579