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PUBCHEM-ZINC03068251

 MMsINC code: MMs02988938
Type: Neutral
Formula: C25H21BrN2O4
SMILES:   Brc1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)NC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C25H21BrN2O4/c26-20-13-11-18(12-14-20)15-21(27-23(29)19-9-5-2-6-10-19)24(30)28-22(25(31)32)16-17-7-3-1-4-8-17/h1-15,22H,16H2,(H,27,29)(H,28,30)(H,31,32)/b21-15-/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.357 g/mol  logS: -6.95845  SlogP: 4.03207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166103  Sterimol/B1: 2.43082  Sterimol/B2: 6.37463  Sterimol/B3: 6.78047
  Sterimol/B4: 7.48919  Sterimol/L: 15.771 
 
 Surface and Volume Properties
  Accessible surface: 736.024  Positive charged surface: 340.279  Negative charged surface: 395.746  Volume: 426.625
  Hydrophobic surface: 599.483  Hydrophilic surface: 136.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02988939
PUBCHEM-ZINC03068251