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CHEMBLOCK-ZINC03626597

 MMsINC code: MMs00538892
Type: Ionized
Formula: C19H18Cl2NO4-
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)/p-1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.262 g/mol  logS: -5.30346  SlogP: 3.08204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060222  Sterimol/B1: 2.7989  Sterimol/B2: 3.51036  Sterimol/B3: 4.94941
  Sterimol/B4: 8.70602  Sterimol/L: 17.1337 
 
 Surface and Volume Properties
  Accessible surface: 649.518  Positive charged surface: 311.495  Negative charged surface: 338.023  Volume: 353.375
  Hydrophobic surface: 526.038  Hydrophilic surface: 123.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00538891
CHEMBLOCK-ZINC03626597