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ASINEX-ZINC06677788

 MMsINC code: MMs00442169
Type: Neutral
Formula: C9H17NO2
SMILES:   OC(=O)C1CCN(CC1)C(C)C
InChI:   InChI=1/C9H17NO2/c1-7(2)10-5-3-8(4-6-10)9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=10.9056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -0.44755  SlogP: 1.1914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0937632  Sterimol/B1: 2.34668  Sterimol/B2: 2.58736  Sterimol/B3: 3.28556
  Sterimol/B4: 5.07616  Sterimol/L: 12.0147 
 
 Surface and Volume Properties
  Accessible surface: 372.444  Positive charged surface: 276.343  Negative charged surface: 96.1015  Volume: 178.75
  Hydrophobic surface: 242.562  Hydrophilic surface: 129.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.