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CHEMBLOCK-ZINC04593253

 MMsINC code: MMs00559763
Type: Neutral
Formula: C19H19ClN2O6
SMILES:   Clc1cc([N+](=O)[O-])c(cc1)C(=O)NC(CC(O)=O)c1ccc(OCCC)cc1
InChI:   InChI=1/C19H19ClN2O6/c1-2-9-28-14-6-3-12(4-7-14)16(11-18(23)24)21-19(25)15-8-5-13(20)10-17(15)22(26)27/h3-8,10,16H,2,9,11H2,1H3,(H,21,25)(H,23,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5661 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: 0.100793  Sterimol/B1: 3.65928  Sterimol/B2: 3.67326  Sterimol/B3: 5.56159
  Sterimol/B4: 9.37949  Sterimol/L: 18.0531 
 
 Surface and Volume Properties
  Accessible surface: 665.138  Positive charged surface: 336.522  Negative charged surface: 328.615  Volume: 352.25
  Hydrophobic surface: 457.531  Hydrophilic surface: 207.607
 
 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


MMs00559764
CHEMBLOCK-ZINC04593253