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PUBCHEM-ZINC05858503

 MMsINC code: MMs03421123
Type: Neutral
Formula: C12H22O
SMILES:   O(C(C)(C)C1CCC(=CC1)C)CC
InChI:   InChI=1/C12H22O/c1-5-13-12(3,4)11-8-6-10(2)7-9-11/h6,11H,5,7-9H2,1-4H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=45.8799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.307 g/mol  logS: -2.05526  SlogP: 3.5479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109932  Sterimol/B1: 2.33163  Sterimol/B2: 3.01334  Sterimol/B3: 3.9207
  Sterimol/B4: 5.65341  Sterimol/L: 13.2921 
 
 Surface and Volume Properties
  Accessible surface: 416.336  Positive charged surface: 307.207  Negative charged surface: 109.128  Volume: 213.875
  Hydrophobic surface: 345.148  Hydrophilic surface: 71.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.