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CHEMBLOCK-ZINC04653347

 MMsINC code: MMs00567679
Type: Neutral
Formula: C20H21ClN2O6
SMILES:   Clc1ccc([N+](=O)[O-])cc1C(=O)NC(CC(OCC)=O)c1ccc(OCC)cc1
InChI:   InChI=1/C20H21ClN2O6/c1-3-28-15-8-5-13(6-9-15)18(12-19(24)29-4-2)22-20(25)16-11-14(23(26)27)7-10-17(16)21/h5-11,18H,3-4,12H2,1-2H3,(H,22,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.849 g/mol  logS: -5.81832  SlogP: 4.1667  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.081728  Sterimol/B1: 2.2425  Sterimol/B2: 3.65424  Sterimol/B3: 4.00442
  Sterimol/B4: 12.6113  Sterimol/L: 15.8814 
 
 Surface and Volume Properties
  Accessible surface: 696.124  Positive charged surface: 377.637  Negative charged surface: 318.487  Volume: 372.125
  Hydrophobic surface: 513.516  Hydrophilic surface: 182.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.