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PUBCHEM-ZINC05211729

 MMsINC code: MMs03224396
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7035 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: 0.177702  Sterimol/B1: 2.19781  Sterimol/B2: 2.97883  Sterimol/B3: 3.39326
  Sterimol/B4: 6.73366  Sterimol/L: 10.6442 
 
 Surface and Volume Properties
  Accessible surface: 359.862  Positive charged surface: 270.518  Negative charged surface: 89.3435  Volume: 176.75
  Hydrophobic surface: 264.951  Hydrophilic surface: 94.911
 
 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.