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PUBCHEM-ZINC06039163

 MMsINC code: MMs03508305
Type: Neutral
Formula: C9H19NO
SMILES:   O=C(NCCC(C)C)CCC
InChI:   InChI=1/C9H19NO/c1-4-5-9(11)10-7-6-8(2)3/h8H,4-7H2,1-3H3,(H,10,11)

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Potential Energy
Epot(MMFF94)=4.6681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -2.04688  SlogP: 1.9488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419055  Sterimol/B1: 2.8597  Sterimol/B2: 3.07407  Sterimol/B3: 3.11146
  Sterimol/B4: 3.66564  Sterimol/L: 14.6101 
 
 Surface and Volume Properties
  Accessible surface: 413.343  Positive charged surface: 313.917  Negative charged surface: 99.4252  Volume: 183.125
  Hydrophobic surface: 301.073  Hydrophilic surface: 112.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.