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PUBCHEM-ZINC05457971

 MMsINC code: MMs03275571
Type: Neutral
Formula: C12H23NO
SMILES:   O=C(N1CC(CC(C1)C)C)CCCC
InChI:   InChI=1/C12H23NO/c1-4-5-6-12(14)13-8-10(2)7-11(3)9-13/h10-11H,4-9H2,1-3H3/t10-,11+

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Potential Energy
Epot(MMFF94)=15.4575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.322 g/mol  logS: -2.05438  SlogP: 2.6811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573992  Sterimol/B1: 2.63305  Sterimol/B2: 3.45916  Sterimol/B3: 4.21891
  Sterimol/B4: 5.19463  Sterimol/L: 14.1037 
 
 Surface and Volume Properties
  Accessible surface: 452.842  Positive charged surface: 353.766  Negative charged surface: 99.076  Volume: 227.125
  Hydrophobic surface: 357.636  Hydrophilic surface: 95.206
 
 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.