logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


OTAVA-ZINC06166821

 MMsINC code: MMs02608586
Type: Ionized
Formula: C33H33F3NO6+
SMILES:   FC(F)(F)C=1Oc2c(ccc(OC(=O)c3ccc(OC)cc3)c2C[NH+]2CCC(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/p+1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=119.018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 596.622 g/mol  logS: -9.91103  SlogP: 6.46034  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0417169  Sterimol/B1: 2.33111  Sterimol/B2: 3.76777  Sterimol/B3: 5.81315
  Sterimol/B4: 9.68986  Sterimol/L: 23.5073 
 
 Surface and Volume Properties
  Accessible surface: 862.817  Positive charged surface: 539.198  Negative charged surface: 323.618  Volume: 546.5
  Hydrophobic surface: 712.47  Hydrophilic surface: 150.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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
  search links for this molecule:  
   
Parent related molecule:


MMs02608585
OTAVA-ZINC06166821