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NCID-ZINC01682374

 MMsINC code: MMs02316145
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)=17.2877 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: 0.0430468  Sterimol/B1: 2.55596  Sterimol/B2: 3.37531  Sterimol/B3: 3.68387
  Sterimol/B4: 4.08401  Sterimol/L: 17.9183 
 
 Surface and Volume Properties
  Accessible surface: 501.704  Positive charged surface: 398.614  Negative charged surface: 103.089  Volume: 241.875
  Hydrophobic surface: 422.147  Hydrophilic surface: 79.557
 
 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.