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OTAVA-ZINC06166821

 MMsINC code: MMs02608585
Type: Neutral
Formula: C33H32F3NO6
SMILES:   FC(F)(F)C=1Oc2c(ccc(OC(=O)c3ccc(OC)cc3)c2CN2CCC(CC2)C)C(=O)C
=1Oc1cc(C)c(cc1)C
InChI:   InChI=1/C33H32F3NO6/c1-19-13-15-37(16-14-19)18-26-27(42-32(39)22-6-9-23(40-4)10-7-22)12-11-25-28(38)30(31(33(34,35)36)43-29(25)26)41-24-8-5-20(2)21(3)17-24/h5-12,17,19H,13-16,18H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 595.614 g/mol  logS: -9.93542  SlogP: 7.87744  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0555331  Sterimol/B1: 2.43716  Sterimol/B2: 3.43333  Sterimol/B3: 6.07735
  Sterimol/B4: 9.4263  Sterimol/L: 23.2066 
 
 Surface and Volume Properties
  Accessible surface: 858.542  Positive charged surface: 529.116  Negative charged surface: 329.426  Volume: 537.75
  Hydrophobic surface: 693.729  Hydrophilic surface: 164.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs02608586
OTAVA-ZINC06166821