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CHEMBLOCK-ZINC04685903

 MMsINC code: MMs00568433
Type: Neutral
Formula: C20H17ClN2O4
SMILES:   Clc1cc(ccc1)C(NC(=O)c1c(noc1C)-c1ccccc1)CC(O)=O
InChI:   InChI=1/C20H17ClN2O4/c1-12-18(19(23-27-12)13-6-3-2-4-7-13)20(26)22-16(11-17(24)25)14-8-5-9-15(21)10-14/h2-10,16H,11H2,1H3,(H,22,26)(H,24,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.819 g/mol  logS: -5.26588  SlogP: 4.34472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109084  Sterimol/B1: 2.5393  Sterimol/B2: 3.43485  Sterimol/B3: 4.66121
  Sterimol/B4: 10.6638  Sterimol/L: 14.4227 
 
 Surface and Volume Properties
  Accessible surface: 580.24  Positive charged surface: 271.314  Negative charged surface: 308.926  Volume: 347.25
  Hydrophobic surface: 444.455  Hydrophilic surface: 135.785
 
 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


MMs00568434
CHEMBLOCK-ZINC04685903