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ENAMINE-ZINC03535341

 MMsINC code: MMs01495918
Type: Neutral
Formula: C17H22N2O3
SMILES:   O(C(=O)c1cccc(C)c1C)CC(=O)NC(C(C)C)(C#N)C
InChI:   InChI=1/C17H22N2O3/c1-11(2)17(5,10-18)19-15(20)9-22-16(21)14-8-6-7-12(3)13(14)4/h6-8,11H,9H2,1-5H3,(H,19,20)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=96.8488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.374 g/mol  logS: -4.32235  SlogP: 2.51472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300937  Sterimol/B1: 3.49417  Sterimol/B2: 3.63582  Sterimol/B3: 4.23363
  Sterimol/B4: 5.27312  Sterimol/L: 18.063 
 
 Surface and Volume Properties
  Accessible surface: 571.652  Positive charged surface: 346.759  Negative charged surface: 224.893  Volume: 306.375
  Hydrophobic surface: 412.1  Hydrophilic surface: 159.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.