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OTAVA-ZINC00935487

 MMsINC code: MMs02556342
Type: Neutral
Formula: C29H21BrN2O5
SMILES:   Brc1ccc(N2OC3C(C2c2ccc(cc2)C(OC)=O)C(=O)N(C3=O)c2c3c(ccc2)cc
cc3)cc1
InChI:   InChI=1/C29H21BrN2O5/c1-36-29(35)19-11-9-18(10-12-19)25-24-26(37-32(25)21-15-13-20(30)14-16-21)28(34)31(27(24)33)23-8-4-6-17-5-2-3-7-22(17)23/h2-16,24-26H,1H3/t24-,25-,26+/m0/s1

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Potential Energy
Epot(MMFF94)=187.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 557.4 g/mol  logS: -8.77972  SlogP: 5.5355  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0926884  Sterimol/B1: 2.44039  Sterimol/B2: 4.09678  Sterimol/B3: 4.63089
  Sterimol/B4: 12.3974  Sterimol/L: 18.8666 
 
 Surface and Volume Properties
  Accessible surface: 784.702  Positive charged surface: 394.999  Negative charged surface: 381.756  Volume: 469.625
  Hydrophobic surface: 677.698  Hydrophilic surface: 107.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.