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OAKWOOD-ZINC04299107

 MMsINC code: MMs02552669
Type: Ionized
Formula: C9H7O4-
SMILES:   O(C)c1cc(C(=O)[O-])c(cc1)C=O
InChI:   InChI=1/C9H8O4/c1-13-7-3-2-6(5-10)8(4-7)9(11)12/h2-5H,1H3,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.151 g/mol  logS: -1.67122  SlogP: -0.1288  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0214766  Sterimol/B1: 2.42217  Sterimol/B2: 2.58037  Sterimol/B3: 4.39033
  Sterimol/B4: 4.44861  Sterimol/L: 11.1005 
 
 Surface and Volume Properties
  Accessible surface: 350.368  Positive charged surface: 198.312  Negative charged surface: 152.056  Volume: 160.25
  Hydrophobic surface: 202.457  Hydrophilic surface: 147.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02552668
OAKWOOD-ZINC04299107