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PUBCHEM-ZINC05714714

 MMsINC code: MMs03356380
Type: Neutral
Formula: C12H23NO
SMILES:   O=C(NC1CC(CCC1)C)C(CC)C
InChI:   InChI=1/C12H23NO/c1-4-10(3)12(14)13-11-7-5-6-9(2)8-11/h9-11H,4-8H2,1-3H3,(H,13,14)/t9-,10+,11+/m0/s1

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Potential Energy
Epot(MMFF94)=14.9721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.322 g/mol  logS: -2.67559  SlogP: 2.7274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824582  Sterimol/B1: 2.93619  Sterimol/B2: 3.63914  Sterimol/B3: 3.99688
  Sterimol/B4: 4.63041  Sterimol/L: 14.4575 
 
 Surface and Volume Properties
  Accessible surface: 447.699  Positive charged surface: 343.077  Negative charged surface: 104.622  Volume: 225
  Hydrophobic surface: 354.994  Hydrophilic surface: 92.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.