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CHEMBRIDGE-ZINC02470149

 MMsINC code: MMs00709794
Type: Neutral
Formula: C10H16O
SMILES:   O=C1CC2CC(CC(C1)C2)C
InChI:   InChI=1/C10H16O/c1-7-2-8-4-9(3-7)6-10(11)5-8/h7-9H,2-6H2,1H3/t7-,8+,9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.237 g/mol  logS: -2.71217  SlogP: 2.4017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.691277  Sterimol/B1: 3.59373  Sterimol/B2: 3.62238  Sterimol/B3: 3.70403
  Sterimol/B4: 4.49395  Sterimol/L: 8.33932 
 
 Surface and Volume Properties
  Accessible surface: 328.569  Positive charged surface: 245.618  Negative charged surface: 82.9509  Volume: 165.5
  Hydrophobic surface: 277.802  Hydrophilic surface: 50.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.