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CHEMBLOCK-ZINC03626597

 MMsINC code: MMs00538891
Type: Neutral
Formula: C19H19Cl2NO4
SMILES:   Clc1c(cc(OCC(=O)NC(CC(O)=O)c2ccc(Cl)cc2)cc1C)C
InChI:   InChI=1/C19H19Cl2NO4/c1-11-7-15(8-12(2)19(11)21)26-10-17(23)22-16(9-18(24)25)13-3-5-14(20)6-4-13/h3-8,16H,9-10H2,1-2H3,(H,22,23)(H,24,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.27 g/mol  logS: -5.04301  SlogP: 4.41674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110397  Sterimol/B1: 2.52727  Sterimol/B2: 4.90584  Sterimol/B3: 5.99069
  Sterimol/B4: 7.89356  Sterimol/L: 16.4481 
 
 Surface and Volume Properties
  Accessible surface: 655.15  Positive charged surface: 329.963  Negative charged surface: 325.187  Volume: 349.625
  Hydrophobic surface: 522.721  Hydrophilic surface: 132.429
 
 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


MMs00538892
CHEMBLOCK-ZINC03626597