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OTAVA-ZINC06166924

 MMsINC code: MMs02608732
Type: Ionized
Formula: C32H30ClF3NO6+
SMILES:   Clc1ccc(OC=2C(=O)c3c(OC=2C(F)(F)F)c(C[NH+]2CCCCC2)c(OC(=O)c2
ccc(OCC)cc2)cc3)cc1C
InChI:   InChI=1/C32H29ClF3NO6/c1-3-40-21-9-7-20(8-10-21)31(39)42-26-14-12-23-27(38)29(41-22-11-13-25(33)19(2)17-22)30(32(34,35)36)43-28(23)24(26)18-37-15-5-4-6-16-37/h7-14,17H,3-6,15-16,18H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 617.04 g/mol  logS: -9.66994  SlogP: 6.94942  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0406584  Sterimol/B1: 2.82545  Sterimol/B2: 3.94698  Sterimol/B3: 4.00638
  Sterimol/B4: 10.2684  Sterimol/L: 24.2162 
 
 Surface and Volume Properties
  Accessible surface: 895.04  Positive charged surface: 514.776  Negative charged surface: 380.264  Volume: 544
  Hydrophobic surface: 734.03  Hydrophilic surface: 161.01
 
 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
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Parent related molecule:


MMs02608731
OTAVA-ZINC06166924