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PUBCHEM-ZINC02042739

 MMsINC code: MMs02863764
Type: Neutral
Formula: C13H25NO2
SMILES:   OC(=O)C(NCC)CCCC1CCCCC1
InChI:   InChI=1/C13H25NO2/c1-2-14-12(13(15)16)10-6-9-11-7-4-3-5-8-11/h11-12,14H,2-10H2,1H3,(H,15,16)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=27.4371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.348 g/mol  logS: -3.71401  SlogP: 2.7997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05237  Sterimol/B1: 2.13036  Sterimol/B2: 2.72911  Sterimol/B3: 3.1635
  Sterimol/B4: 7.52068  Sterimol/L: 13.6732 
 
 Surface and Volume Properties
  Accessible surface: 493.515  Positive charged surface: 380.671  Negative charged surface: 112.844  Volume: 250.5
  Hydrophobic surface: 375.947  Hydrophilic surface: 117.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.