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AURORAFEINCHEMIE-ZINC00535703

 MMsINC code: MMs00447390
Type: Tautomer
Formula: C9H8O5
SMILES:   o1cccc1C(=O)CC(=O)C(OC)=O
InChI:   InChI=1/C9H8O5/c1-13-9(12)7(11)5-6(10)8-3-2-4-14-8/h2-4H,5H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.3146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.158 g/mol  logS: -2.0628  SlogP: 0.5945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113547  Sterimol/B1: 2.37497  Sterimol/B2: 2.37593  Sterimol/B3: 3.53662
  Sterimol/B4: 3.78286  Sterimol/L: 14.5592 
 
 Surface and Volume Properties
  Accessible surface: 387.922  Positive charged surface: 225.949  Negative charged surface: 161.973  Volume: 169
  Hydrophobic surface: 272.369  Hydrophilic surface: 115.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00447389
AURORAFEINCHEMIE-ZINC00535703