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PUBCHEM-ZINC00967811

 MMsINC code: MMs02746080
Type: Neutral
Formula: C10H18O
SMILES:   OC1CC(CCC1C)C(C)=C
InChI:   InChI=1/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.253 g/mol  logS: -2.06915  SlogP: 2.3596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.323881  Sterimol/B1: 2.243  Sterimol/B2: 2.96823  Sterimol/B3: 4.8044
  Sterimol/B4: 4.99415  Sterimol/L: 10.2937 
 
 Surface and Volume Properties
  Accessible surface: 359.953  Positive charged surface: 262.569  Negative charged surface: 97.3837  Volume: 178
  Hydrophobic surface: 264.272  Hydrophilic surface: 95.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.