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OTAVA-ZINC06166841

 MMsINC code: MMs02608621
Type: Neutral
Formula: C32H29ClF3NO5
SMILES:   Clc1ccc(cc1)C(Oc1ccc2c(OC(C(F)(F)F)=C(Oc3cc(C)c(cc3)C)C2=O)c
1CN1CCC(CC1)C)=O
InChI:   InChI=1/C32H29ClF3NO5/c1-18-12-14-37(15-13-18)17-25-26(41-31(39)21-5-7-22(33)8-6-21)11-10-24-27(38)29(30(32(34,35)36)42-28(24)25)40-23-9-4-19(2)20(3)16-23/h4-11,16,18H,12-15,17H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 600.033 g/mol  logS: -10.6193  SlogP: 8.52224  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0584299  Sterimol/B1: 2.38099  Sterimol/B2: 4.14631  Sterimol/B3: 5.84125
  Sterimol/B4: 8.21696  Sterimol/L: 22.5797 
 
 Surface and Volume Properties
  Accessible surface: 840.851  Positive charged surface: 449.364  Negative charged surface: 391.487  Volume: 527
  Hydrophobic surface: 686.621  Hydrophilic surface: 154.23
 
 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
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Ions/Tautomers related molecules


MMs02608622
OTAVA-ZINC06166841