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PUBCHEM-ZINC06408825

 MMsINC code: MMs03712381
Type: Neutral
Formula: C9H15NO2
SMILES:   OC(=O)C1N(CC1)C(C)C1CC1
InChI:   InChI=1/C9H15NO2/c1-6(7-2-3-7)10-5-4-8(10)9(11)12/h6-8H,2-5H2,1H3,(H,11,12)/t6-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=41.6501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.224 g/mol  logS: -0.7908  SlogP: 0.9438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167506  Sterimol/B1: 2.40338  Sterimol/B2: 2.87831  Sterimol/B3: 3.69167
  Sterimol/B4: 6.34408  Sterimol/L: 9.74551 
 
 Surface and Volume Properties
  Accessible surface: 372.702  Positive charged surface: 179.062  Negative charged surface: 100.996  Volume: 177.375
  Hydrophobic surface: 224.607  Hydrophilic surface: 148.095
 
 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.