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PUBCHEM-ZINC02543785

 MMsINC code: MMs02897743
Type: Neutral
Formula: C21H15BrN2O5
SMILES:   Brc1ccccc1C(Oc1ccc(cc1)\C=N\NC(=O)c1ccc(O)cc1O)=O
InChI:   InChI=1/C21H15BrN2O5/c22-18-4-2-1-3-16(18)21(28)29-15-8-5-13(6-9-15)12-23-24-20(27)17-10-7-14(25)11-19(17)26/h1-12,25-26H,(H,24,27)/b23-12+

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Potential Energy
Epot(MMFF94)=143.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.264 g/mol  logS: -6.0187  SlogP: 3.8434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020968  Sterimol/B1: 2.39934  Sterimol/B2: 3.66647  Sterimol/B3: 5.29255
  Sterimol/B4: 6.12771  Sterimol/L: 23.2525 
 
 Surface and Volume Properties
  Accessible surface: 695.834  Positive charged surface: 358.137  Negative charged surface: 337.697  Volume: 371.75
  Hydrophobic surface: 511.039  Hydrophilic surface: 184.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.