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CHEMBLOCK-ZINC04602022

 MMsINC code: MMs00561063
Type: Neutral
Formula: C19H19ClN2O6
SMILES:   Clc1cc([N+](=O)[O-])ccc1C(=O)NC(CC(O)=O)c1ccc(OCCC)cc1
InChI:   InChI=1/C19H19ClN2O6/c1-2-9-28-14-6-3-12(4-7-14)17(11-18(23)24)21-19(25)15-8-5-13(22(26)27)10-16(15)20/h3-8,10,17H,2,9,11H2,1H3,(H,21,25)(H,23,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.822 g/mol  logS: -5.28055  SlogP: 4.0783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477018  Sterimol/B1: 3.33582  Sterimol/B2: 3.40887  Sterimol/B3: 3.97825
  Sterimol/B4: 9.68611  Sterimol/L: 18.8937 
 
 Surface and Volume Properties
  Accessible surface: 661.125  Positive charged surface: 335.731  Negative charged surface: 325.394  Volume: 354.5
  Hydrophobic surface: 446.055  Hydrophilic surface: 215.07
 
 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


MMs00561064
CHEMBLOCK-ZINC04602022