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CHEMDIV-ZINC00427003

 MMsINC code: MMs00851957
Type: Neutral
Formula: C16H22N2O3
SMILES:   o1cccc1CN1C(CCC1=O)(C(=O)NC1CCCC1)C
InChI:   InChI=1/C16H22N2O3/c1-16(15(20)17-12-5-2-3-6-12)9-8-14(19)18(16)11-13-7-4-10-21-13/h4,7,10,12H,2-3,5-6,8-9,11H2,1H3,(H,17,20)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=48.4227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.363 g/mol  logS: -2.86482  SlogP: 2.4859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278909  Sterimol/B1: 2.36202  Sterimol/B2: 3.73335  Sterimol/B3: 6.06208
  Sterimol/B4: 6.18949  Sterimol/L: 11.7269 
 
 Surface and Volume Properties
  Accessible surface: 479.445  Positive charged surface: 315.56  Negative charged surface: 163.885  Volume: 286.375
  Hydrophobic surface: 394.784  Hydrophilic surface: 84.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.