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PUBCHEM-ZINC05967269

 MMsINC code: MMs03467056
Type: Neutral
Formula: C9H13NO2
SMILES:   OC(=O)C12N(C(CCC1)C=C2)C
InChI:   InChI=1/C9H13NO2/c1-10-7-3-2-5-9(10,6-4-7)8(11)12/h4,6-7H,2-3,5H2,1H3,(H,11,12)/t7-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=57.3873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.208 g/mol  logS: -0.89308  SlogP: 0.8639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.356014  Sterimol/B1: 2.42405  Sterimol/B2: 2.89183  Sterimol/B3: 4.38734
  Sterimol/B4: 5.69495  Sterimol/L: 9.4793 
 
 Surface and Volume Properties
  Accessible surface: 337.083  Positive charged surface: 254.53  Negative charged surface: 82.5534  Volume: 160.375
  Hydrophobic surface: 238.908  Hydrophilic surface: 98.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.