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OTAVA-ZINC06166839

 MMsINC code: MMs02608619
Type: Neutral
Formula: C33H33ClF3NO5
SMILES:   Clc1ccc(cc1)C(Oc1ccc2c(OC(C(F)(F)F)=C(Oc3cc(cc(C)c3C)C)C2=O)
c1CN(CCC)CCC)=O
InChI:   InChI=1/C33H33ClF3NO5/c1-6-14-38(15-7-2)18-25-26(42-32(40)22-8-10-23(34)11-9-22)13-12-24-28(39)30(31(33(35,36)37)43-29(24)25)41-27-17-19(3)16-20(4)21(27)5/h8-13,16-17H,6-7,14-15,18H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 616.076 g/mol  logS: -10.5684  SlogP: 9.22076  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0742414  Sterimol/B1: 2.43842  Sterimol/B2: 2.88167  Sterimol/B3: 6.08387
  Sterimol/B4: 9.98749  Sterimol/L: 22.3449 
 
 Surface and Volume Properties
  Accessible surface: 839.367  Positive charged surface: 453.427  Negative charged surface: 385.94  Volume: 553.5
  Hydrophobic surface: 689.409  Hydrophilic surface: 149.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02608620
OTAVA-ZINC06166839