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PUBCHEM-ZINC02735025

 MMsINC code: MMs02913255
Type: Neutral
Formula: C13H27NO
SMILES:   O=C(NC(CCCCCC)C)CC(C)C
InChI:   InChI=1/C13H27NO/c1-5-6-7-8-9-12(4)14-13(15)10-11(2)3/h11-12H,5-10H2,1-4H3,(H,14,15)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=9.68163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.365 g/mol  logS: -3.91975  SlogP: 3.5076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430739  Sterimol/B1: 2.74812  Sterimol/B2: 2.83476  Sterimol/B3: 3.20504
  Sterimol/B4: 7.47591  Sterimol/L: 16.0495 
 
 Surface and Volume Properties
  Accessible surface: 520.583  Positive charged surface: 399.487  Negative charged surface: 121.096  Volume: 256.5
  Hydrophobic surface: 407.904  Hydrophilic surface: 112.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.