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PUBCHEM-ZINC06340311

 MMsINC code: MMs03676631
Type: Neutral
Formula: C20H20N2O3
SMILES:   OC(=O)CC\C(=N\NC(=O)C1CC1c1ccccc1)\c1ccccc1
InChI:   InChI=1/C20H20N2O3/c23-19(24)12-11-18(15-9-5-2-6-10-15)21-22-20(25)17-13-16(17)14-7-3-1-4-8-14/h1-10,16-17H,11-13H2,(H,22,25)(H,23,24)/b21-18-/t16-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=118.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.391 g/mol  logS: -3.63975  SlogP: 3.1754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725338  Sterimol/B1: 3.30456  Sterimol/B2: 3.35285  Sterimol/B3: 3.5368
  Sterimol/B4: 8.01548  Sterimol/L: 14.9472 
 
 Surface and Volume Properties
  Accessible surface: 611.194  Positive charged surface: 363.913  Negative charged surface: 247.281  Volume: 327.25
  Hydrophobic surface: 461.602  Hydrophilic surface: 149.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03676632
PUBCHEM-ZINC06340311