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PUBCHEM-ZINC05765154

 MMsINC code: MMs03378701
Type: Ionized
Formula: C9H7O4-
SMILES:   Oc1c(cc(cc1C)C=O)C(=O)[O-]
InChI:   InChI=1/C9H8O4/c1-5-2-6(4-10)3-7(8(5)11)9(12)13/h2-4,11H,1H3,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.8412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.151 g/mol  logS: -1.41936  SlogP: -0.12338  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0203834  Sterimol/B1: 2.37749  Sterimol/B2: 2.3794  Sterimol/B3: 2.44105
  Sterimol/B4: 7.77435  Sterimol/L: 9.90041 
 
 Surface and Volume Properties
  Accessible surface: 344.245  Positive charged surface: 175.304  Negative charged surface: 168.941  Volume: 156.75
  Hydrophobic surface: 172.236  Hydrophilic surface: 172.009
 
 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:


MMs03378700
PUBCHEM-ZINC05765154