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CHEMBLOCK-ZINC04190443

 MMsINC code: MMs00546346
Type: Neutral
Formula: C19H17ClN2O3
SMILES:   Clc1ccc(cc1)C1C(NN=C1C(=O)c1ccccc1)C(OCC)=O
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/h3-11,15,17,22H,2H2,1H3/t15-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=128.972 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: 0.0850435  Sterimol/B1: 3.60055  Sterimol/B2: 3.8109  Sterimol/B3: 4.34385
  Sterimol/B4: 6.83419  Sterimol/L: 16.5306 
 
 Surface and Volume Properties
  Accessible surface: 581.63  Positive charged surface: 323.664  Negative charged surface: 257.966  Volume: 324.25
  Hydrophobic surface: 463.622  Hydrophilic surface: 118.008
 
 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.