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CHEMBRIDGE-ZINC02896058

 MMsINC code: MMs00737788
Type: Neutral
Formula: C24H15BrN2O4
SMILES:   BrC12C3C(C(c4c1cccc4)c1c2cccc1)C(=O)N(C3=O)c1cc([N+](=O)[O-]
)ccc1
InChI:   InChI=1/C24H15BrN2O4/c25-24-17-10-3-1-8-15(17)19(16-9-2-4-11-18(16)24)20-21(24)23(29)26(22(20)28)13-6-5-7-14(12-13)27(30)31/h1-12,19-21H/t19-,20-,21+,24-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.298 g/mol  logS: -7.13048  SlogP: 4.8095  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.144372  Sterimol/B1: 3.7911  Sterimol/B2: 3.82773  Sterimol/B3: 5.94633
  Sterimol/B4: 7.057  Sterimol/L: 16.8761 
 
 Surface and Volume Properties
  Accessible surface: 600.91  Positive charged surface: 257.596  Negative charged surface: 343.314  Volume: 377.625
  Hydrophobic surface: 410.666  Hydrophilic surface: 190.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.