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OTAVA-ZINC06166885

 MMsINC code: MMs02608685
Type: Neutral
Formula: C37H40F3NO5
SMILES:   FC(F)(F)C=1Oc2c(ccc(OC(=O)\C=C\c3ccccc3)c2CN(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/b20-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 635.723 g/mol  logS: -11.1395  SlogP: 9.48617  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115108  Sterimol/B1: 4.20151  Sterimol/B2: 4.34905  Sterimol/B3: 7.42011
  Sterimol/B4: 9.90895  Sterimol/L: 23.607 
 
 Surface and Volume Properties
  Accessible surface: 962.975  Positive charged surface: 557.6  Negative charged surface: 405.375  Volume: 607.125
  Hydrophobic surface: 751.129  Hydrophilic surface: 211.846
 
 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


MMs02608686
OTAVA-ZINC06166885