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PUBCHEM-ZINC05767199

 MMsINC code: MMs03380057
Type: Neutral
Formula: C10H18O2
SMILES:   OC1(CCC(=CC1)C)C(O)(C)C
InChI:   InChI=1/C10H18O2/c1-8-4-6-10(12,7-5-8)9(2,3)11/h4,11-12H,5-7H2,1-3H3/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=52.7247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -0.79055  SlogP: 1.6186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152542  Sterimol/B1: 3.23738  Sterimol/B2: 3.46075  Sterimol/B3: 3.53583
  Sterimol/B4: 3.78073  Sterimol/L: 10.9867 
 
 Surface and Volume Properties
  Accessible surface: 369.301  Positive charged surface: 253.126  Negative charged surface: 116.175  Volume: 184.25
  Hydrophobic surface: 262.503  Hydrophilic surface: 106.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.