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PUBCHEM-ZINC05514605

 MMsINC code: MMs03294112
Type: Neutral
Formula: C12H24O2
SMILES:   O(C(CC)C)C(=O)CC(CCCC)C
InChI:   InChI=1/C12H24O2/c1-5-7-8-10(3)9-12(13)14-11(4)6-2/h10-11H,5-9H2,1-4H3/t10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=17.7845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.322 g/mol  logS: -3.64013  SlogP: 3.5445  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0578107  Sterimol/B1: 3.06449  Sterimol/B2: 3.31938  Sterimol/B3: 3.82801
  Sterimol/B4: 3.98219  Sterimol/L: 15.8001 
 
 Surface and Volume Properties
  Accessible surface: 484.988  Positive charged surface: 362.825  Negative charged surface: 122.163  Volume: 236.125
  Hydrophobic surface: 381.826  Hydrophilic surface: 103.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.