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PUBCHEM-ZINC02032099

 MMsINC code: MMs02859152
Type: Ionized
Formula: C12H9O4-
SMILES:   O(CC(=O)[O-])c1c2cc(O)ccc2ccc1
InChI:   InChI=1/C12H10O4/c13-9-5-4-8-2-1-3-11(10(8)6-9)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)=58.1849 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: 0.0249018  Sterimol/B1: 2.55242  Sterimol/B2: 2.95309  Sterimol/B3: 2.95469
  Sterimol/B4: 7.71922  Sterimol/L: 11.8749 
 
 Surface and Volume Properties
  Accessible surface: 409.926  Positive charged surface: 200.051  Negative charged surface: 198.803  Volume: 196.125
  Hydrophobic surface: 266.122  Hydrophilic surface: 143.804
 
 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:


MMs02859151
PUBCHEM-ZINC02032099