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PUBCHEM-ZINC02531457

 MMsINC code: MMs02895057
Type: Neutral
Formula: C30H25BrN2O5
SMILES:   Brc1cc(\C=N\NC(=O)c2ccc(OCc3ccccc3)cc2)c(OC(=O)c2ccc(OCC)cc2
)cc1
InChI:   InChI=1/C30H25BrN2O5/c1-2-36-26-15-10-23(11-16-26)30(35)38-28-17-12-25(31)18-24(28)19-32-33-29(34)22-8-13-27(14-9-22)37-20-21-6-4-3-5-7-21/h3-19H,2,20H2,1H3,(H,33,34)/b32-19+

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Potential Energy
Epot(MMFF94)=167.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 573.443 g/mol  logS: -8.93847  SlogP: 6.6763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396148  Sterimol/B1: 2.02648  Sterimol/B2: 3.05278  Sterimol/B3: 4.71527
  Sterimol/B4: 15.5667  Sterimol/L: 22.2788 
 
 Surface and Volume Properties
  Accessible surface: 876.247  Positive charged surface: 471.863  Negative charged surface: 404.384  Volume: 504.5
  Hydrophobic surface: 768.635  Hydrophilic surface: 107.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.