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OTAVA-ZINC06166926

 MMsINC code: MMs02608733
Type: Neutral
Formula: C33H31ClF3NO6
SMILES:   Clc1ccc(OC=2C(=O)c3c(OC=2C(F)(F)F)c(CN2CCC(CC2)C)c(OC(=O)c2c
cc(OCC)cc2)cc3)cc1C
InChI:   InChI=1/C33H31ClF3NO6/c1-4-41-22-7-5-21(6-8-22)32(40)43-27-12-10-24-28(39)30(42-23-9-11-26(34)20(3)17-23)31(33(35,36)37)44-29(24)25(27)18-38-15-13-19(2)14-16-38/h5-12,17,19H,4,13-16,18H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 630.059 g/mol  logS: -10.2095  SlogP: 8.61252  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0511536  Sterimol/B1: 2.83142  Sterimol/B2: 3.06964  Sterimol/B3: 5.50761
  Sterimol/B4: 9.72464  Sterimol/L: 24.3227 
 
 Surface and Volume Properties
  Accessible surface: 893.691  Positive charged surface: 507.863  Negative charged surface: 385.828  Volume: 550.125
  Hydrophobic surface: 707.699  Hydrophilic surface: 185.992
 
 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


MMs02608734
OTAVA-ZINC06166926