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CHEMSTAR-ZINC02068196

 MMsINC code: MMs01079969
Type: Neutral
Formula: C25H23Br2NO4
SMILES:   BrC12C3C(C(Br)(c4c1cccc4)c1c2cccc1)C(=O)N(CC(OCCCCC)=O)C3=O
InChI:   InChI=1/C25H23Br2NO4/c1-2-3-8-13-32-19(29)14-28-22(30)20-21(23(28)31)25(27)16-10-5-4-9-15(16)24(20,26)17-11-6-7-12-18(17)25/h4-7,9-12,20-21H,2-3,8,13-14H2,1H3/t20-,21-,24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 561.27 g/mol  logS: -7.64148  SlogP: 5.2482  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0618134  Sterimol/B1: 5.13724  Sterimol/B2: 5.29985  Sterimol/B3: 5.61221
  Sterimol/B4: 5.94981  Sterimol/L: 19.9217 
 
 Surface and Volume Properties
  Accessible surface: 727.963  Positive charged surface: 380.788  Negative charged surface: 347.174  Volume: 438.125
  Hydrophobic surface: 494.576  Hydrophilic surface: 233.387
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.