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CHEMBRIDGE-ZINC02488627

 MMsINC code: MMs00710622
Type: Neutral
Formula: C20H17ClN2O4
SMILES:   Clc1ccccc1-c1noc(C)c1C(=O)NC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C20H17ClN2O4/c1-12-17(18(23-27-12)14-9-5-6-10-15(14)21)19(24)22-16(20(25)26)11-13-7-3-2-4-8-13/h2-10,16H,11H2,1H3,(H,22,24)(H,25,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.819 g/mol  logS: -5.44543  SlogP: 3.72909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106429  Sterimol/B1: 2.4846  Sterimol/B2: 2.85703  Sterimol/B3: 5.24211
  Sterimol/B4: 9.14071  Sterimol/L: 15.1642 
 
 Surface and Volume Properties
  Accessible surface: 592.728  Positive charged surface: 289.74  Negative charged surface: 302.987  Volume: 345.5
  Hydrophobic surface: 479.093  Hydrophilic surface: 113.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00710623
CHEMBRIDGE-ZINC02488627