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OTAVA-ZINC06166841

 MMsINC code: MMs02608622
Type: Ionized
Formula: C32H30ClF3NO5+
SMILES:   Clc1ccc(cc1)C(Oc1ccc2c(OC(C(F)(F)F)=C(Oc3cc(C)c(cc3)C)C2=O)c
1C[NH+]1CCC(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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 601.041 g/mol  logS: -10.5949  SlogP: 7.10514  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.047423  Sterimol/B1: 2.33106  Sterimol/B2: 4.99227  Sterimol/B3: 5.69562
  Sterimol/B4: 8.3122  Sterimol/L: 22.7188 
 
 Surface and Volume Properties
  Accessible surface: 852.62  Positive charged surface: 463.762  Negative charged surface: 388.858  Volume: 533.875
  Hydrophobic surface: 710.612  Hydrophilic surface: 142.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02608621
OTAVA-ZINC06166841