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NCID-ZINC01697750

 MMsINC code: MMs02328237
Type: Neutral
Formula: C9H17NO
SMILES:   O=C(NC1CC(CCC1)C)C
InChI:   InChI=1/C9H17NO/c1-7-4-3-5-9(6-7)10-8(2)11/h7,9H,3-6H2,1-2H3,(H,10,11)/t7-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=10.0353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.241 g/mol  logS: -1.75683  SlogP: 1.7012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217292  Sterimol/B1: 2.47087  Sterimol/B2: 3.15263  Sterimol/B3: 3.67339
  Sterimol/B4: 5.4738  Sterimol/L: 11.0572 
 
 Surface and Volume Properties
  Accessible surface: 366.808  Positive charged surface: 267.278  Negative charged surface: 99.5297  Volume: 172.125
  Hydrophobic surface: 304.014  Hydrophilic surface: 62.794
 
 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.