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IBS-ZINC04675869

 MMsINC code: MMs01888423
Type: Neutral
Formula: C19H17ClN2O3
SMILES:   Clc1ccc(cc1)C1C(NN=C1C(OCC)=O)C(=O)c1ccccc1
InChI:   InChI=1/C19H17ClN2O3/c1-2-25-19(24)17-15(12-8-10-14(20)11-9-12)16(21-22-17)18(23)13-6-4-3-5-7-13/h3-11,15-16,21H,2H2,1H3/t15-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=111.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.809 g/mol  logS: -5.13564  SlogP: 3.1974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10186  Sterimol/B1: 3.15644  Sterimol/B2: 3.61983  Sterimol/B3: 4.2809
  Sterimol/B4: 8.94819  Sterimol/L: 16.6201 
 
 Surface and Volume Properties
  Accessible surface: 598.566  Positive charged surface: 322.342  Negative charged surface: 276.224  Volume: 325.125
  Hydrophobic surface: 460.762  Hydrophilic surface: 137.804
 
 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.