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OTAVA-ZINC01932917

 MMsINC code: MMs02569069
Type: Neutral
Formula: C21H13BrClNO
SMILES:   Brc1ccc(\N=C/2\C=C(Oc3c\2cccc3)c2ccc(Cl)cc2)cc1
InChI:   InChI=1/C21H13BrClNO/c22-15-7-11-17(12-8-15)24-19-13-21(14-5-9-16(23)10-6-14)25-20-4-2-1-3-18(19)20/h1-13H/b24-19+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.698 g/mol  logS: -8.2918  SlogP: 6.6568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353078  Sterimol/B1: 2.93716  Sterimol/B2: 2.95208  Sterimol/B3: 3.66674
  Sterimol/B4: 10.2724  Sterimol/L: 15.5451 
 
 Surface and Volume Properties
  Accessible surface: 611.824  Positive charged surface: 243.539  Negative charged surface: 368.285  Volume: 343.375
  Hydrophobic surface: 601.157  Hydrophilic surface: 10.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.