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OTAVA-ZINC06166869

 MMsINC code: MMs02608655
Type: Neutral
Formula: C32H29ClF3NO6
SMILES:   Clc1ccc(OC=2C(=O)c3c(OC=2C(F)(F)F)c(CN2CCOCC2)c(OC(=O)c2ccc(
cc2)C(C)(C)C)cc3)cc1
InChI:   InChI=1/C32H29ClF3NO6/c1-31(2,3)20-6-4-19(5-7-20)30(39)42-25-13-12-23-26(38)28(41-22-10-8-21(33)9-11-22)29(32(34,35)36)43-27(23)24(25)18-37-14-16-40-17-15-37/h4-13H,14-18H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 616.032 g/mol  logS: -10.7132  SlogP: 7.8032  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0524552  Sterimol/B1: 3.18111  Sterimol/B2: 3.50524  Sterimol/B3: 5.25801
  Sterimol/B4: 7.32122  Sterimol/L: 23.1492 
 
 Surface and Volume Properties
  Accessible surface: 844.078  Positive charged surface: 463.41  Negative charged surface: 380.668  Volume: 538.125
  Hydrophobic surface: 647.988  Hydrophilic surface: 196.09
 
 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


MMs02608656
OTAVA-ZINC06166869