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OTAVA-ZINC06166894

 MMsINC code: MMs02608703
Type: Neutral
Formula: C34H34F3NO6
SMILES:   FC(F)(F)C=1Oc2c(ccc(OC(=O)c3ccc(OCC)cc3)c2CN2CCCCC2)C(=O)C=1
Oc1cc(cc(C)c1C)C
InChI:   InChI=1/C34H34F3NO6/c1-5-41-24-11-9-23(10-12-24)33(40)43-27-14-13-25-29(39)31(42-28-18-20(2)17-21(3)22(28)4)32(34(35,36)37)44-30(25)26(27)19-38-15-7-6-8-16-38/h9-14,17-18H,5-8,15-16,19H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 609.641 g/mol  logS: -9.90788  SlogP: 8.32996  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0548417  Sterimol/B1: 3.62138  Sterimol/B2: 3.6311  Sterimol/B3: 5.51249
  Sterimol/B4: 8.71046  Sterimol/L: 24.293 
 
 Surface and Volume Properties
  Accessible surface: 892.654  Positive charged surface: 549.407  Negative charged surface: 343.247  Volume: 553.375
  Hydrophobic surface: 733.607  Hydrophilic surface: 159.047
 
 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


MMs02608704
OTAVA-ZINC06166894