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


OTAVA-ZINC06166787

 MMsINC code: MMs02608535
Type: Neutral
Formula: C34H35ClF3NO5
SMILES:   Clc1ccc(OC=2C(=O)c3c(OC=2C(F)(F)F)c(CN(CC(C)C)CC(C)C)c(OC(=O
)c2ccc(cc2)C)cc3)cc1C
InChI:   InChI=1/C34H35ClF3NO5/c1-19(2)16-39(17-20(3)4)18-26-28(43-33(41)23-9-7-21(5)8-10-23)14-12-25-29(40)31(32(34(36,37)38)44-30(25)26)42-24-11-13-27(35)22(6)15-24/h7-15,19-20H,16-18H2,1-6H3

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)=167.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 630.103 g/mol  logS: -10.498  SlogP: 9.40434  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0883903  Sterimol/B1: 2.97901  Sterimol/B2: 4.94247  Sterimol/B3: 5.12848
  Sterimol/B4: 10.0856  Sterimol/L: 22.0706 
 
 Surface and Volume Properties
  Accessible surface: 878.725  Positive charged surface: 467.923  Negative charged surface: 410.802  Volume: 572.5
  Hydrophobic surface: 679.588  Hydrophilic surface: 199.137
 
 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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02608536
OTAVA-ZINC06166787