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CHEMBLOCK-ZINC04602082

 MMsINC code: MMs00561083
Type: Neutral
Formula: C19H19ClN2O6
SMILES:   Clc1ccc([N+](=O)[O-])cc1C(=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)15-10-13(22(26)27)5-8-16(15)20/h3-8,10,17H,2,9,11H2,1H3,(H,21,25)(H,23,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.901 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: 0.0545221  Sterimol/B1: 3.28943  Sterimol/B2: 4.03828  Sterimol/B3: 4.22741
  Sterimol/B4: 9.54971  Sterimol/L: 17.8502 
 
 Surface and Volume Properties
  Accessible surface: 663.541  Positive charged surface: 336.795  Negative charged surface: 326.746  Volume: 355.375
  Hydrophobic surface: 444.558  Hydrophilic surface: 218.983
 
 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


MMs00561084
CHEMBLOCK-ZINC04602082