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NCID-ZINC04691790

 MMsINC code: MMs02393431
Type: Neutral
Formula: C10H19NO
SMILES:   O=C(N)CC1CCC(CCC1)C
InChI:   InChI=1/C10H19NO/c1-8-3-2-4-9(6-5-8)7-10(11)12/h8-9H,2-7H2,1H3,(H2,11,12)/t8-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=30.8909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.268 g/mol  logS: -3.58273  SlogP: 2.0782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112919  Sterimol/B1: 2.16433  Sterimol/B2: 3.44843  Sterimol/B3: 3.91877
  Sterimol/B4: 4.48889  Sterimol/L: 12.0306 
 
 Surface and Volume Properties
  Accessible surface: 376.968  Positive charged surface: 295.038  Negative charged surface: 81.9299  Volume: 185
  Hydrophobic surface: 259.283  Hydrophilic surface: 117.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.