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PUBCHEM-ZINC05748491

 MMsINC code: MMs03369615
Type: Neutral
Formula: C12H23NO
SMILES:   O=C(NC1CCCCC1C)CC(C)C
InChI:   InChI=1/C12H23NO/c1-9(2)8-12(14)13-11-7-5-4-6-10(11)3/h9-11H,4-8H2,1-3H3,(H,13,14)/t10-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=19.4356 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: 0.12441  Sterimol/B1: 2.04197  Sterimol/B2: 2.90904  Sterimol/B3: 3.9511
  Sterimol/B4: 6.75172  Sterimol/L: 12.6844 
 
 Surface and Volume Properties
  Accessible surface: 439.017  Positive charged surface: 329.967  Negative charged surface: 109.05  Volume: 224.875
  Hydrophobic surface: 358.291  Hydrophilic surface: 80.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.