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PUBCHEM-ZINC03924557

 MMsINC code: MMs03084699
Type: Neutral
Formula: C26H26BrN3O8
SMILES:   BrCC1c2c3c(NC(C(OC)=O)(C)C3=O)c(O)cc2N(C1)C(=O)c1[nH]c2c(cc(
OC)c(OC)c2OC)c1
InChI:   InChI=1/C26H26BrN3O8/c1-26(25(34)38-5)23(32)18-17-12(9-27)10-30(14(17)8-15(31)20(18)29-26)24(33)13-6-11-7-16(35-2)21(36-3)22(37-4)19(11)28-13/h6-8,12,28-29,31H,9-10H2,1-5H3/t12-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=224.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 588.411 g/mol  logS: -5.61844  SlogP: 3.5781  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0470079  Sterimol/B1: 2.33547  Sterimol/B2: 5.12937  Sterimol/B3: 6.01988
  Sterimol/B4: 6.44579  Sterimol/L: 21.7588 
 
 Surface and Volume Properties
  Accessible surface: 822.266  Positive charged surface: 560.567  Negative charged surface: 255.746  Volume: 483.5
  Hydrophobic surface: 557.655  Hydrophilic surface: 264.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.