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PUBCHEM-ZINC05530430

 MMsINC code: MMs03299672
Type: Neutral
Formula: C9H17NO
SMILES:   O=C(N1CC(CC(C1)C)C)C
InChI:   InChI=1/C9H17NO/c1-7-4-8(2)6-10(5-7)9(3)11/h7-8H,4-6H2,1-3H3/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=34.6955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.241 g/mol  logS: -0.82217  SlogP: 1.5108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280434  Sterimol/B1: 2.30274  Sterimol/B2: 3.06484  Sterimol/B3: 3.80639
  Sterimol/B4: 6.43907  Sterimol/L: 9.61046 
 
 Surface and Volume Properties
  Accessible surface: 358.642  Positive charged surface: 261.782  Negative charged surface: 96.8602  Volume: 172.75
  Hydrophobic surface: 281.249  Hydrophilic surface: 77.393
 
 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.