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PUBCHEM-ZINC04141584

 MMsINC code: MMs03093693
Type: Neutral
Formula: C24H15BrN2O4
SMILES:   BrC12C3C(C(c4c1cccc4)c1c2cccc1)C(=O)N(C3=O)c1ccc([N+](=O)[O-
])cc1
InChI:   InChI=1/C24H15BrN2O4/c25-24-17-7-3-1-5-15(17)19(16-6-2-4-8-18(16)24)20-21(24)23(29)26(22(20)28)13-9-11-14(12-10-13)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)=195.112 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: 0.161977  Sterimol/B1: 2.45804  Sterimol/B2: 3.17395  Sterimol/B3: 6.43191
  Sterimol/B4: 8.69275  Sterimol/L: 16.2696 
 
 Surface and Volume Properties
  Accessible surface: 623.037  Positive charged surface: 253.883  Negative charged surface: 369.154  Volume: 375
  Hydrophobic surface: 429.725  Hydrophilic surface: 193.312
 
 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.