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PEPTECH-ZINC04241733

 MMsINC code: MMs02617442
Type: Neutral
Formula: C8H15NO2
SMILES:   OC(=O)C1CNCC1C(C)C
InChI:   InChI=1/C8H15NO2/c1-5(2)6-3-9-4-7(6)8(10)11/h5-7,9H,3-4H2,1-2H3,(H,10,11)/t6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=18.0264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.213 g/mol  logS: -0.69262  SlogP: 0.5626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166913  Sterimol/B1: 2.38199  Sterimol/B2: 2.61924  Sterimol/B3: 3.19579
  Sterimol/B4: 6.03781  Sterimol/L: 9.53889 
 
 Surface and Volume Properties
  Accessible surface: 342.124  Positive charged surface: 255.926  Negative charged surface: 86.1978  Volume: 160.75
  Hydrophobic surface: 196.44  Hydrophilic surface: 145.684
 
 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.