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ASINEX-ZINC04976822

 MMsINC code: MMs00420454
Type: Ionized
Formula: C20H18ClN2O5-
SMILES:   Clc1ccccc1C(=O)N\C(=C\c1ccc(OC)cc1)\C(=O)NCCC(=O)[O-]
InChI:   InChI=1/C20H19ClN2O5/c1-28-14-8-6-13(7-9-14)12-17(20(27)22-11-10-18(24)25)23-19(26)15-4-2-3-5-16(15)21/h2-9,12H,10-11H2,1H3,(H,22,27)(H,23,26)(H,24,25)/p-1/b17-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.826 g/mol  logS: -4.96573  SlogP: 1.3757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529136  Sterimol/B1: 3.24028  Sterimol/B2: 3.37716  Sterimol/B3: 4.28145
  Sterimol/B4: 7.20915  Sterimol/L: 18.5808 
 
 Surface and Volume Properties
  Accessible surface: 622.964  Positive charged surface: 342.798  Negative charged surface: 280.166  Volume: 362.625
  Hydrophobic surface: 465.052  Hydrophilic surface: 157.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00420453
ASINEX-ZINC04976822