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CHEMSTAR-ZINC04112901

 MMsINC code: MMs01105592
Type: Tautomer
Formula: C28H29BrClNO4
SMILES:   Brc1cc(ccc1OC)C1C2C(=NC(C)=C1C(OC(CC)C)=O)CC(CC2=O)c1ccc(Cl)
cc1
InChI:   InChI=1/C28H29BrClNO4/c1-5-15(2)35-28(33)25-16(3)31-22-13-19(17-6-9-20(30)10-7-17)14-23(32)27(22)26(25)18-8-11-24(34-4)21(29)12-18/h6-12,15,19,26-27H,5,13-14H2,1-4H3/t15-,19-,26-,27+/m1/s1

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Potential Energy
Epot(MMFF94)=130 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 558.9 g/mol  logS: -7.30161  SlogP: 7.0279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132785  Sterimol/B1: 2.17959  Sterimol/B2: 4.34044  Sterimol/B3: 5.79102
  Sterimol/B4: 10.6599  Sterimol/L: 16.5791 
 
 Surface and Volume Properties
  Accessible surface: 754.655  Positive charged surface: 418.797  Negative charged surface: 335.858  Volume: 485.375
  Hydrophobic surface: 665.194  Hydrophilic surface: 89.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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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Parent related molecule:


MMs01105590
CHEMSTAR-ZINC04112901