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CHEMBLOCK-ZINC04695766

 MMsINC code: MMs00570436
Type: Neutral
Formula: C21H15ClN2O4
SMILES:   Clc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1ccc(cc1)C(O)=O
InChI:   InChI=1/C21H15ClN2O4/c22-17-7-3-1-5-15(17)19(25)24-18-8-4-2-6-16(18)20(26)23-14-11-9-13(10-12-14)21(27)28/h1-12H,(H,23,26)(H,24,25)(H,27,28)

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Potential Energy
Epot(MMFF94)=120.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.814 g/mol  logS: -6.02855  SlogP: 4.5428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180518  Sterimol/B1: 2.52907  Sterimol/B2: 2.81528  Sterimol/B3: 3.22076
  Sterimol/B4: 11.1759  Sterimol/L: 17.1907 
 
 Surface and Volume Properties
  Accessible surface: 623.254  Positive charged surface: 315.257  Negative charged surface: 307.997  Volume: 345.125
  Hydrophobic surface: 480.624  Hydrophilic surface: 142.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00570437
CHEMBLOCK-ZINC04695766