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PUBCHEM-ZINC05133329

 MMsINC code: MMs03208251
Type: Neutral
Formula: C6H6O
SMILES:   O=C1CC=CC=C1
InChI:   InChI=1/C6H6O/c7-6-4-2-1-3-5-6/h1-4H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.5224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 94.113 g/mol  logS: -0.96429  SlogP: 1.0716  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0579716  Sterimol/B1: 2.364  Sterimol/B2: 2.3651  Sterimol/B3: 4.01422
  Sterimol/B4: 4.057  Sterimol/L: 7.47563 
 
 Surface and Volume Properties
  Accessible surface: 254.855  Positive charged surface: 143.884  Negative charged surface: 110.971  Volume: 99.25
  Hydrophobic surface: 189.888  Hydrophilic surface: 64.967
 
 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.