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OTAVA-ZINC06166885

 MMsINC code: MMs02608686
Type: Ionized
Formula: C37H41F3NO5+
SMILES:   FC(F)(F)C=1Oc2c(ccc(OC(=O)\C=C\c3ccccc3)c2C[NH+](CC(C)C)CC(C
)C)C(=O)C=1Oc1ccc(cc1)CCC
InChI:   InChI=1/C37H40F3NO5/c1-6-10-26-13-16-28(17-14-26)44-35-33(43)29-18-19-31(45-32(42)20-15-27-11-8-7-9-12-27)30(34(29)46-36(35)37(38,39)40)23-41(21-24(2)3)22-25(4)5/h7-9,11-20,24-25H,6,10,21-23H2,1-5H3/p+1/b20-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 636.731 g/mol  logS: -11.1151  SlogP: 8.06907  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109772  Sterimol/B1: 4.82027  Sterimol/B2: 4.97533  Sterimol/B3: 6.09928
  Sterimol/B4: 10.0963  Sterimol/L: 24.422 
 
 Surface and Volume Properties
  Accessible surface: 988.136  Positive charged surface: 594.541  Negative charged surface: 393.595  Volume: 616.625
  Hydrophobic surface: 783.822  Hydrophilic surface: 204.314
 
 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:


MMs02608685
OTAVA-ZINC06166885