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CHEMBRIDGE-ZINC02493651

 MMsINC code: MMs00710976
Type: Neutral
Formula: C12H24O3
SMILES:   O1CCOC1CC(CCCC(O)(C)C)C
InChI:   InChI=1/C12H24O3/c1-10(5-4-6-12(2,3)13)9-11-14-7-8-15-11/h10-11,13H,4-9H2,1-3H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=43.7301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.321 g/mol  logS: -2.19479  SlogP: 2.3267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693433  Sterimol/B1: 1.969  Sterimol/B2: 3.20195  Sterimol/B3: 3.75483
  Sterimol/B4: 5.0813  Sterimol/L: 15.5881 
 
 Surface and Volume Properties
  Accessible surface: 478.853  Positive charged surface: 375.531  Negative charged surface: 103.322  Volume: 236.25
  Hydrophobic surface: 363.735  Hydrophilic surface: 115.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.