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PUBCHEM-ZINC03602460

 MMsINC code: MMs03019290
Type: Neutral
Formula: C13H24O2
SMILES:   OC(=O)C1CCC(CC1)CC(CCC)C
InChI:   InChI=1/C13H24O2/c1-3-4-10(2)9-11-5-7-12(8-6-11)13(14)15/h10-12H,3-9H2,1-2H3,(H,14,15)/t10-,11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=19.6349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.333 g/mol  logS: -4.53222  SlogP: 3.7037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840255  Sterimol/B1: 2.57239  Sterimol/B2: 3.2171  Sterimol/B3: 4.18761
  Sterimol/B4: 4.51722  Sterimol/L: 15.2853 
 
 Surface and Volume Properties
  Accessible surface: 459.507  Positive charged surface: 340.356  Negative charged surface: 119.15  Volume: 234.625
  Hydrophobic surface: 327.185  Hydrophilic surface: 132.322
 
 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


MMs03019291
PUBCHEM-ZINC03602460