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CHEMDIV-ZINC02068192

 MMsINC code: MMs00870258
Type: Neutral
Formula: C23H19Br2NO4
SMILES:   BrC12C3C(C(Br)(c4c1cccc4)c1c2cccc1)C(=O)N(CC(OC(C)C)=O)C3=O
InChI:   InChI=1/C23H19Br2NO4/c1-12(2)30-17(27)11-26-20(28)18-19(21(26)29)23(25)14-8-4-3-7-13(14)22(18,24)15-9-5-6-10-16(15)23/h3-10,12,18-19H,11H2,1-2H3/t18-,19-,22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 533.216 g/mol  logS: -6.73648  SlogP: 4.4664  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125789  Sterimol/B1: 4.08937  Sterimol/B2: 5.19211  Sterimol/B3: 5.87159
  Sterimol/B4: 6.81552  Sterimol/L: 15.7946 
 
 Surface and Volume Properties
  Accessible surface: 655.96  Positive charged surface: 312.024  Negative charged surface: 343.937  Volume: 403.875
  Hydrophobic surface: 411.325  Hydrophilic surface: 244.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.