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PUBCHEM-ZINC05133508

 MMsINC code: MMs03208423
Type: Neutral
Formula: C7H10O
SMILES:   O=C1C2CCC1CC2
InChI:   InChI=1/C7H10O/c8-7-5-1-2-6(7)4-3-5/h5-6H,1-4H2/t5-,6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 110.156 g/mol  logS: -0.53961  SlogP: 1.3755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.681778  Sterimol/B1: 2.50018  Sterimol/B2: 2.8825  Sterimol/B3: 4.42597
  Sterimol/B4: 4.85081  Sterimol/L: 7.27442 
 
 Surface and Volume Properties
  Accessible surface: 278.62  Positive charged surface: 191.512  Negative charged surface: 87.1088  Volume: 116.625
  Hydrophobic surface: 230.399  Hydrophilic surface: 48.221
 
 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.