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PUBCHEM-ZINC05765730

 MMsINC code: MMs03379196
Type: Neutral
Formula: C12H22O2
SMILES:   O(C)C1(OC)CC2CCC1(C)C2(C)C
InChI:   InChI=1/C12H22O2/c1-10(2)9-6-7-11(10,3)12(8-9,13-4)14-5/h9H,6-8H2,1-5H3/t9-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=95.7785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.306 g/mol  logS: -2.73486  SlogP: 2.8217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.457932  Sterimol/B1: 2.31864  Sterimol/B2: 2.82406  Sterimol/B3: 5.32101
  Sterimol/B4: 5.68547  Sterimol/L: 9.95214 
 
 Surface and Volume Properties
  Accessible surface: 383.322  Positive charged surface: 306.087  Negative charged surface: 77.2353  Volume: 217.875
  Hydrophobic surface: 330.195  Hydrophilic surface: 53.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.