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PUBCHEM-ZINC03128738

 MMsINC code: MMs02998059
Type: Neutral
Formula: C10H18O
SMILES:   OCC1C(CC(=CC1C)C)C
InChI:   InChI=1/C10H18O/c1-7-4-8(2)10(6-11)9(3)5-7/h4,8-11H,5-6H2,1-3H3/t8-,9+,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.253 g/mol  logS: -1.75889  SlogP: 2.2171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121446  Sterimol/B1: 2.33497  Sterimol/B2: 2.7241  Sterimol/B3: 3.07614
  Sterimol/B4: 7.38968  Sterimol/L: 10.7316 
 
 Surface and Volume Properties
  Accessible surface: 363.313  Positive charged surface: 277.797  Negative charged surface: 85.5154  Volume: 177.25
  Hydrophobic surface: 272.41  Hydrophilic surface: 90.903
 
 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.