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SIAL-ZINC05357772

 MMsINC code: MMs03931033
Type: Neutral
Formula: C32H36FN3O4
SMILES:   Fc1ccc(cc1)-c1nn(cc1C1C(C(OCC(C)C)=O)C(=NC(=C)C1C(OCC(C)C)=O
)C)-c1ccccc1
InChI:   InChI=1/C32H36FN3O4/c1-19(2)17-39-31(37)27-21(5)34-22(6)28(32(38)40-18-20(3)4)29(27)26-16-36(25-10-8-7-9-11-25)35-30(26)23-12-14-24(33)15-13-23/h7-16,19-20,27-29H,5,17-18H2,1-4,6H3/t27-,28+,29+/m1/s1

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Potential Energy
Epot(MMFF94)=129.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 545.655 g/mol  logS: -7.07344  SlogP: 6.381  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.187989  Sterimol/B1: 2.097  Sterimol/B2: 5.70197  Sterimol/B3: 8.41813
  Sterimol/B4: 8.6962  Sterimol/L: 17.95 
 
 Surface and Volume Properties
  Accessible surface: 842.267  Positive charged surface: 492.569  Negative charged surface: 349.698  Volume: 532.875
  Hydrophobic surface: 684.646  Hydrophilic surface: 157.621
 
 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


MMs03931034
SIAL-ZINC05357772