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PUBCHEM-ZINC04099107

 MMsINC code: MMs03091410
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3204 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: 0.295938  Sterimol/B1: 2.17651  Sterimol/B2: 2.78079  Sterimol/B3: 4.1388
  Sterimol/B4: 5.66057  Sterimol/L: 10.3154 
 
 Surface and Volume Properties
  Accessible surface: 363.851  Positive charged surface: 262.966  Negative charged surface: 100.885  Volume: 179.875
  Hydrophobic surface: 271.894  Hydrophilic surface: 91.957
 
 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.