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OTAVA-ZINC06166894

 MMsINC code: MMs02608704
Type: Ionized
Formula: C34H35F3NO6+
SMILES:   FC(F)(F)C=1Oc2c(ccc(OC(=O)c3ccc(OCC)cc3)c2C[NH+]2CCCCC2)C(=O
)C=1Oc1cc(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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 610.649 g/mol  logS: -9.88349  SlogP: 6.91286  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.042004  Sterimol/B1: 3.63023  Sterimol/B2: 4.1542  Sterimol/B3: 4.41123
  Sterimol/B4: 9.36373  Sterimol/L: 24.7182 
 
 Surface and Volume Properties
  Accessible surface: 904.652  Positive charged surface: 574.608  Negative charged surface: 330.044  Volume: 563.625
  Hydrophobic surface: 757.125  Hydrophilic surface: 147.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs02608703
OTAVA-ZINC06166894