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PUBCHEM-ZINC02071050

 MMsINC code: MMs02869359
Type: Ionized
Formula: C28H17BrNO5-
SMILES:   Brc1ccc(cc1)-c1oc(cc1)\C=C\1/C=C(N(C/1=O)c1cc(C(=O)[O-])c(O)
cc1)c1ccccc1
InChI:   InChI=1/C28H18BrNO5/c29-20-8-6-18(7-9-20)26-13-11-22(35-26)14-19-15-24(17-4-2-1-3-5-17)30(27(19)32)21-10-12-25(31)23(16-21)28(33)34/h1-16,31H,(H,33,34)/p-1/b19-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 527.35 g/mol  logS: -9.35744  SlogP: 5.2495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574699  Sterimol/B1: 3.52114  Sterimol/B2: 4.05137  Sterimol/B3: 4.14289
  Sterimol/B4: 8.47867  Sterimol/L: 18.3167 
 
 Surface and Volume Properties
  Accessible surface: 740.584  Positive charged surface: 336.954  Negative charged surface: 403.63  Volume: 445.625
  Hydrophobic surface: 616.863  Hydrophilic surface: 123.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs02869358
PUBCHEM-ZINC02071050