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ASINEX-ZINC04976822

 MMsINC code: MMs00420453
Type: Neutral
Formula: C20H19ClN2O5
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)/b17-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.834 g/mol  logS: -4.70528  SlogP: 2.7104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682115  Sterimol/B1: 2.37575  Sterimol/B2: 3.37136  Sterimol/B3: 5.06569
  Sterimol/B4: 8.32917  Sterimol/L: 18.2346 
 
 Surface and Volume Properties
  Accessible surface: 652.499  Positive charged surface: 377.219  Negative charged surface: 275.28  Volume: 359
  Hydrophobic surface: 495.044  Hydrophilic surface: 157.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00420454
ASINEX-ZINC04976822