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NCID-ZINC01682372

 MMsINC code: MMs02316143
Type: Neutral
Formula: C13H24O2
SMILES:   O(C(=O)C1CC(CC1)CCCCC)CC
InChI:   InChI=1/C13H24O2/c1-3-5-6-7-11-8-9-12(10-11)13(14)15-4-2/h11-12H,3-10H2,1-2H3/t11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=18.8008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.333 g/mol  logS: -4.24132  SlogP: 3.5461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040165  Sterimol/B1: 3.01215  Sterimol/B2: 3.37135  Sterimol/B3: 3.4236
  Sterimol/B4: 3.52492  Sterimol/L: 17.8843 
 
 Surface and Volume Properties
  Accessible surface: 502.499  Positive charged surface: 395.085  Negative charged surface: 107.414  Volume: 241.875
  Hydrophobic surface: 421.427  Hydrophilic surface: 81.072
 
 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.