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PUBCHEM-ZINC06048989

 MMsINC code: MMs03514080
Type: Neutral
Formula: C13H27NO
SMILES:   O=C(N(C(CC)C)C(CC)C)CC(C)C
InChI:   InChI=1/C13H27NO/c1-7-11(5)14(12(6)8-2)13(15)9-10(3)4/h10-12H,7-9H2,1-6H3/t11-,12+

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Potential Energy
Epot(MMFF94)=70.4485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.365 g/mol  logS: -2.60907  SlogP: 3.4581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.309101  Sterimol/B1: 2.38911  Sterimol/B2: 3.76915  Sterimol/B3: 4.6397
  Sterimol/B4: 7.4183  Sterimol/L: 11.7058 
 
 Surface and Volume Properties
  Accessible surface: 450.766  Positive charged surface: 317.197  Negative charged surface: 133.57  Volume: 250.375
  Hydrophobic surface: 331.102  Hydrophilic surface: 119.664
 
 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.