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PUBCHEM-ZINC06072005

 MMsINC code: MMs03524875
Type: Neutral
Formula: C6H6O2
SMILES:   o1ccc(C)c1C=O
InChI:   InChI=1/C6H6O2/c1-5-2-3-8-6(5)4-7/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 110.112 g/mol  logS: -1.30303  SlogP: 1.40052  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.043262  Sterimol/B1: 2.09953  Sterimol/B2: 2.35777  Sterimol/B3: 2.51176
  Sterimol/B4: 6.03691  Sterimol/L: 8.36914 
 
 Surface and Volume Properties
  Accessible surface: 278.283  Positive charged surface: 148.481  Negative charged surface: 129.802  Volume: 108.25
  Hydrophobic surface: 199.84  Hydrophilic surface: 78.443
 
 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.