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OTAVA-ZINC06166897

 MMsINC code: MMs02608707
Type: Neutral
Formula: C35H38F3NO6
SMILES:   FC(F)(F)C=1Oc2c(ccc(OC(=O)c3ccc(OCC)cc3)c2CN(CCC)CCC)C(=O)C=
1Oc1cc(cc(C)c1C)C
InChI:   InChI=1/C35H38F3NO6/c1-7-16-39(17-8-2)20-27-28(44-34(41)24-10-12-25(13-11-24)42-9-3)15-14-26-30(40)32(33(35(36,37)38)45-31(26)27)43-29-19-21(4)18-22(5)23(29)6/h10-15,18-19H,7-9,16-17,20H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=205.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 625.684 g/mol  logS: -10.2117  SlogP: 8.96606  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0527377  Sterimol/B1: 2.4642  Sterimol/B2: 2.84542  Sterimol/B3: 6.13828
  Sterimol/B4: 10.2854  Sterimol/L: 24.4648 
 
 Surface and Volume Properties
  Accessible surface: 891.238  Positive charged surface: 547.088  Negative charged surface: 344.15  Volume: 581.75
  Hydrophobic surface: 710.766  Hydrophilic surface: 180.472
 
 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


MMs02608708
OTAVA-ZINC06166897