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CHEMBLOCK-ZINC03084224

 MMsINC code: MMs00535620
Type: Neutral
Formula: C21H16BrNO3
SMILES:   Brc1ccc(cc1)COc1ccc(cc1)\C=N\c1ccc(cc1)C(O)=O
InChI:   InChI=1/C21H16BrNO3/c22-18-7-1-16(2-8-18)14-26-20-11-3-15(4-12-20)13-23-19-9-5-17(6-10-19)21(24)25/h1-13H,14H2,(H,24,25)/b23-13+

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Potential Energy
Epot(MMFF94)=83.0361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.267 g/mol  logS: -6.18769  SlogP: 5.7433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227534  Sterimol/B1: 2.30696  Sterimol/B2: 3.51124  Sterimol/B3: 4.29863
  Sterimol/B4: 4.40508  Sterimol/L: 23.7286 
 
 Surface and Volume Properties
  Accessible surface: 667.722  Positive charged surface: 327.659  Negative charged surface: 340.063  Volume: 352.375
  Hydrophobic surface: 545.291  Hydrophilic surface: 122.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00535621
CHEMBLOCK-ZINC03084224