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PUBCHEM-ZINC06093554

 MMsINC code: MMs03539768
Type: Neutral
Formula: C5H4O3
SMILES:   o1c(ccc1O)C=O
InChI:   InChI=1/C5H4O3/c6-3-4-1-2-5(7)8-4/h1-3,7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.084 g/mol  logS: -1.09187  SlogP: 0.7977  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0113694  Sterimol/B1: 2.097  Sterimol/B2: 2.29505  Sterimol/B3: 2.41695
  Sterimol/B4: 4.48677  Sterimol/L: 8.76669 
 
 Surface and Volume Properties
  Accessible surface: 263.879  Positive charged surface: 148.725  Negative charged surface: 115.154  Volume: 95.5
  Hydrophobic surface: 112.876  Hydrophilic surface: 151.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.