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PUBCHEM-ZINC05925294

 MMsINC code: MMs03446043
Type: Neutral
Formula: C9H17NO2
SMILES:   OC(=O)C\C=C\C(N)C(CC)C
InChI:   InChI=1/C9H17NO2/c1-3-7(2)8(10)5-4-6-9(11)12/h4-5,7-8H,3,6,10H2,1-2H3,(H,11,12)/b5-4+/t7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=21.1665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -0.91145  SlogP: 1.3907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125995  Sterimol/B1: 2.46294  Sterimol/B2: 3.68598  Sterimol/B3: 3.84378
  Sterimol/B4: 4.49265  Sterimol/L: 13.1016 
 
 Surface and Volume Properties
  Accessible surface: 398.504  Positive charged surface: 277.279  Negative charged surface: 121.225  Volume: 185.125
  Hydrophobic surface: 198.521  Hydrophilic surface: 199.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.