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PUBCHEM-ZINC01013350

 MMsINC code: MMs02756863
Type: Neutral
Formula: C19H17ClN2O3
SMILES:   Clc1ccc(cc1)C(=O)C1=NNC(C(OC)=O)C1c1ccc(cc1)C
InChI:   InChI=1/C19H17ClN2O3/c1-11-3-5-12(6-4-11)15-16(21-22-17(15)19(24)25-2)18(23)13-7-9-14(20)10-8-13/h3-10,15,17,22H,1-2H3/t15-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=137.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.809 g/mol  logS: -5.28235  SlogP: 3.11572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105538  Sterimol/B1: 2.41685  Sterimol/B2: 2.81598  Sterimol/B3: 5.02944
  Sterimol/B4: 7.90941  Sterimol/L: 16.2151 
 
 Surface and Volume Properties
  Accessible surface: 582.485  Positive charged surface: 340.25  Negative charged surface: 242.235  Volume: 327.375
  Hydrophobic surface: 487.069  Hydrophilic surface: 95.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.