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CHEMBRIDGE-ZINC02819416

MMsINC code: MMs00718552

Type: Neutral
Formula: C20H15ClN2O6
SMILES:   Clc1cccc(N2C(=O)\C(=C/c3ccccc3OCC(O)=O)\C(=O)NC2=O)c1C
InChI:   InChI=1/C20H15ClN2O6/c1-11-14(21)6-4-7-15(11)23-19(27)13(18(26)22-20(23)28)9-12-5-2-3-8-16(12)29-10-17(24)25/h2-9H,10H2,1H3,(H,24,25)(H,22,26,28)/b13-9+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=100.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.801 g/mol  logS: -5.46995  SlogP: 2.77822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643503  Sterimol/B1: 2.72646  Sterimol/B2: 4.19635  Sterimol/B3: 5.21919
  Sterimol/B4: 7.60012  Sterimol/L: 16.6008 
 
 Surface and Volume Properties
  Accessible surface: 632.141  Positive charged surface: 324.375  Negative charged surface: 307.766  Volume: 347.375
  Hydrophobic surface: 416.482  Hydrophilic surface: 215.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00718553
CHEMBRIDGE-ZINC02819416