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PUBCHEM-ZINC02544071

 MMsINC code: MMs02898002
Type: Neutral
Formula: C31H27BrN2O5
SMILES:   Brc1cc(\C=N\NC(=O)c2ccc(OCc3ccc(cc3)C)cc2)c(OC(=O)c2ccc(OCC)
cc2)cc1
InChI:   InChI=1/C31H27BrN2O5/c1-3-37-27-15-10-24(11-16-27)31(36)39-29-17-12-26(32)18-25(29)19-33-34-30(35)23-8-13-28(14-9-23)38-20-22-6-4-21(2)5-7-22/h4-19H,3,20H2,1-2H3,(H,34,35)/b33-19+

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Potential Energy
Epot(MMFF94)=169.85 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 587.47 g/mol  logS: -9.41239  SlogP: 6.98472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329707  Sterimol/B1: 2.0275  Sterimol/B2: 3.1099  Sterimol/B3: 4.72437
  Sterimol/B4: 15.5579  Sterimol/L: 23.2786 
 
 Surface and Volume Properties
  Accessible surface: 902.922  Positive charged surface: 497.164  Negative charged surface: 405.758  Volume: 523.875
  Hydrophobic surface: 792.791  Hydrophilic surface: 110.131
 
 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.