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CHEMBLOCK-ZINC03623787

 MMsINC code: MMs00538616
Type: Ionized
Formula: C19H18Cl2NO4-
SMILES:   Clc1cc(Cl)ccc1C(=O)NC(CC(=O)[O-])c1ccc(OCCC)cc1
InChI:   InChI=1/C19H19Cl2NO4/c1-2-9-26-14-6-3-12(4-7-14)17(11-18(23)24)22-19(25)15-8-5-13(20)10-16(15)21/h3-8,10,17H,2,9,11H2,1H3,(H,22,25)(H,23,24)/p-1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.262 g/mol  logS: -5.48506  SlogP: 3.4888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755395  Sterimol/B1: 2.84407  Sterimol/B2: 4.16959  Sterimol/B3: 4.83608
  Sterimol/B4: 7.82262  Sterimol/L: 18.6877 
 
 Surface and Volume Properties
  Accessible surface: 654.556  Positive charged surface: 313.324  Negative charged surface: 341.232  Volume: 353.625
  Hydrophobic surface: 505.361  Hydrophilic surface: 149.195
 
 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:


MMs00538615
CHEMBLOCK-ZINC03623787