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OTAVA-ZINC06166831

 MMsINC code: MMs02608605
Type: Neutral
Formula: C32H31ClF3NO6
SMILES:   Clc1ccc(OC=2C(=O)c3c(OC=2C(F)(F)F)c(CN(CCC)CCC)c(OC(=O)c2ccc
(OC)cc2)cc3)cc1C
InChI:   InChI=1/C32H31ClF3NO6/c1-5-15-37(16-6-2)18-24-26(42-31(39)20-7-9-21(40-4)10-8-20)14-12-23-27(38)29(30(32(34,35)36)43-28(23)24)41-22-11-13-25(33)19(3)17-22/h7-14,17H,5-6,15-16,18H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 618.048 g/mol  logS: -9.67093  SlogP: 8.61252  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0737636  Sterimol/B1: 2.31515  Sterimol/B2: 3.46342  Sterimol/B3: 6.17966
  Sterimol/B4: 10.3993  Sterimol/L: 23.2955 
 
 Surface and Volume Properties
  Accessible surface: 874.938  Positive charged surface: 495.353  Negative charged surface: 379.586  Volume: 547.75
  Hydrophobic surface: 682.147  Hydrophilic surface: 192.791
 
 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


MMs02608606
OTAVA-ZINC06166831