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CHEMBRIDGE-ZINC02856557

 MMsINC code: MMs00727659
Type: Neutral
Formula: C13H27NO
SMILES:   O=C(NC(CC)CC)C(CCCC)CC
InChI:   InChI=1/C13H27NO/c1-5-9-10-11(6-2)13(15)14-12(7-3)8-4/h11-12H,5-10H2,1-4H3,(H,14,15)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=23.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.365 g/mol  logS: -3.29285  SlogP: 3.5076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693194  Sterimol/B1: 2.84731  Sterimol/B2: 3.13879  Sterimol/B3: 4.95201
  Sterimol/B4: 5.03863  Sterimol/L: 14.541 
 
 Surface and Volume Properties
  Accessible surface: 486.19  Positive charged surface: 361.812  Negative charged surface: 124.378  Volume: 252.875
  Hydrophobic surface: 385.705  Hydrophilic surface: 100.485
 
 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.