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PUBCHEM-ZINC02042741

 MMsINC code: MMs02863766
Type: Neutral
Formula: C12H23NO2
SMILES:   OC(=O)C(NCC)CCC1CCCCC1
InChI:   InChI=1/C12H23NO2/c1-2-13-11(12(14)15)9-8-10-6-4-3-5-7-10/h10-11,13H,2-9H2,1H3,(H,14,15)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=27.4799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.321 g/mol  logS: -3.19879  SlogP: 2.4096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581293  Sterimol/B1: 2.29058  Sterimol/B2: 2.73584  Sterimol/B3: 3.11295
  Sterimol/B4: 7.36703  Sterimol/L: 13.8272 
 
 Surface and Volume Properties
  Accessible surface: 467.407  Positive charged surface: 355.203  Negative charged surface: 112.204  Volume: 231.75
  Hydrophobic surface: 349.478  Hydrophilic surface: 117.929
 
 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.