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ACROSORGANICS-ZINC02041085

 MMsINC code: MMs00012731
Type: Neutral
Formula: C5H4O2
SMILES:   O1C=CC(=O)C=C1
InChI:   InChI=1/C5H4O2/c6-5-1-3-7-4-2-5/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.1302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 96.085 g/mol  logS: -0.95694  SlogP: 0.6131  Reactive groups: 1
 
 Topological Properties
  Globularity: 4.07394e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09855  Sterimol/B3: 3.69642
  Sterimol/B4: 3.7745  Sterimol/L: 7.30209 
 
 Surface and Volume Properties
  Accessible surface: 242.125  Positive charged surface: 99.5891  Negative charged surface: 142.536  Volume: 88.875
  Hydrophobic surface: 193.264  Hydrophilic surface: 48.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.