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PUBCHEM-ZINC05133086

 MMsINC code: MMs03208015
Type: Neutral
Formula: C7H4O2
SMILES:   O=C1C=CC=CC1=C=O
InChI:   InChI=1/C7H4O2/c8-5-6-3-1-2-4-7(6)9/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.8453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.107 g/mol  logS: -1.22595  SlogP: 0.4395  Reactive groups: 1
 
 Topological Properties
  Globularity: 4.01877e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09813  Sterimol/B3: 2.4405
  Sterimol/B4: 5.2939  Sterimol/L: 9.64995 
 
 Surface and Volume Properties
  Accessible surface: 277.623  Positive charged surface: 132.188  Negative charged surface: 145.435  Volume: 113.75
  Hydrophobic surface: 163.74  Hydrophilic surface: 113.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.