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IBS-ZINC02401498

 MMsINC code: MMs01852055
Type: Neutral
Formula: C24H17BrN2O5
SMILES:   Brc1cc2c(OC3=C(C(N(C3=O)c3nccc(c3)C)c3cc(OC)c(O)cc3)C2=O)cc1
InChI:   InChI=1/C24H17BrN2O5/c1-12-7-8-26-19(9-12)27-21(13-3-5-16(28)18(10-13)31-2)20-22(29)15-11-14(25)4-6-17(15)32-23(20)24(27)30/h3-11,21,28H,1-2H3/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=102.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.313 g/mol  logS: -6.90322  SlogP: 4.57952  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118415  Sterimol/B1: 2.26393  Sterimol/B2: 5.49034  Sterimol/B3: 6.20856
  Sterimol/B4: 7.46201  Sterimol/L: 17.5417 
 
 Surface and Volume Properties
  Accessible surface: 692.643  Positive charged surface: 392.118  Negative charged surface: 300.526  Volume: 404.625
  Hydrophobic surface: 559.022  Hydrophilic surface: 133.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.