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ASINEX-ZINC00890340

 MMsINC code: MMs00209289
Type: Ionized
Formula: C21H20ClN2O5-
SMILES:   Clc1ccccc1C1N(N=C(C1)c1cc(OC)c(OC)cc1)C(=O)CCC(=O)[O-]
InChI:   InChI=1/C21H21ClN2O5/c1-28-18-8-7-13(11-19(18)29-2)16-12-17(14-5-3-4-6-15(14)22)24(23-16)20(25)9-10-21(26)27/h3-8,11,17H,9-10,12H2,1-2H3,(H,26,27)/p-1/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.853 g/mol  logS: -4.6169  SlogP: 2.6605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110756  Sterimol/B1: 4.08746  Sterimol/B2: 4.73016  Sterimol/B3: 5.22638
  Sterimol/B4: 8.65754  Sterimol/L: 15.3972 
 
 Surface and Volume Properties
  Accessible surface: 686.651  Positive charged surface: 419.481  Negative charged surface: 267.17  Volume: 377.25
  Hydrophobic surface: 542.208  Hydrophilic surface: 144.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00209288
ASINEX-ZINC00890340