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AURORAFEINCHEMIE-ZINC02552183

 MMsINC code: MMs00454540
Type: Neutral
Formula: C23H17ClN2O2
SMILES:   ClC1=C(N(C(=O)C(Cc2ccccc2)=C1O)c1ncccc1)c1ccccc1
InChI:   InChI=1/C23H17ClN2O2/c24-20-21(17-11-5-2-6-12-17)26(19-13-7-8-14-25-19)23(28)18(22(20)27)15-16-9-3-1-4-10-16/h1-14,27H,15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.854 g/mol  logS: -5.8719  SlogP: 5.19947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138653  Sterimol/B1: 2.35981  Sterimol/B2: 5.07728  Sterimol/B3: 5.5623
  Sterimol/B4: 6.16442  Sterimol/L: 14.9989 
 
 Surface and Volume Properties
  Accessible surface: 606.903  Positive charged surface: 347.429  Negative charged surface: 259.474  Volume: 361.625
  Hydrophobic surface: 553.147  Hydrophilic surface: 53.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.