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NCID-ZINC01733498

 MMsINC code: MMs02355945
Type: Neutral
Formula: C12H23NO
SMILES:   O=C(N(CC)CC)C1CCCCC1C
InChI:   InChI=1/C12H23NO/c1-4-13(5-2)12(14)11-9-7-6-8-10(11)3/h10-11H,4-9H2,1-3H3/t10-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=48.3148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.322 g/mol  logS: -2.68128  SlogP: 2.6811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.337503  Sterimol/B1: 1.97416  Sterimol/B2: 2.88223  Sterimol/B3: 4.65297
  Sterimol/B4: 6.3231  Sterimol/L: 10.0303 
 
 Surface and Volume Properties
  Accessible surface: 413.499  Positive charged surface: 314.982  Negative charged surface: 98.5173  Volume: 221.625
  Hydrophobic surface: 343.714  Hydrophilic surface: 69.785
 
 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.