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PUBCHEM-ZINC02895356

 MMsINC code: MMs02955647
Type: Ionized
Formula: C24H18BrN2O5-
SMILES:   Brc1ccccc1C(=O)N\C(=C/c1ccc(OC)cc1)\C(=O)Nc1cc(ccc1)C(=O)[O-
]
InChI:   InChI=1/C24H19BrN2O5/c1-32-18-11-9-15(10-12-18)13-21(27-22(28)19-7-2-3-8-20(19)25)23(29)26-17-6-4-5-16(14-17)24(30)31/h2-14H,1H3,(H,26,29)(H,27,28)(H,30,31)/p-1/b21-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.321 g/mol  logS: -7.23733  SlogP: 3.2308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452485  Sterimol/B1: 3.46956  Sterimol/B2: 4.33897  Sterimol/B3: 4.35704
  Sterimol/B4: 8.66275  Sterimol/L: 19.9105 
 
 Surface and Volume Properties
  Accessible surface: 710.725  Positive charged surface: 370.495  Negative charged surface: 340.23  Volume: 415.75
  Hydrophobic surface: 564.051  Hydrophilic surface: 146.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs02955646
PUBCHEM-ZINC02895356