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PUBCHEM-ZINC06115750

 MMsINC code: MMs03544738
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-/m1/s1

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Potential Energy
Epot(MMFF94)=107.744 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: 0.245584  Sterimol/B1: 2.17413  Sterimol/B2: 3.94436  Sterimol/B3: 4.66672
  Sterimol/B4: 7.43703  Sterimol/L: 11.6893 
 
 Surface and Volume Properties
  Accessible surface: 453.564  Positive charged surface: 319.995  Negative charged surface: 133.569  Volume: 244.375
  Hydrophobic surface: 332.633  Hydrophilic surface: 120.931
 
 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.