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OTAVA-ZINC06166891

 MMsINC code: MMs02608698
Type: Ionized
Formula: C35H39F3NO6+
SMILES:   FC(F)(F)C=1Oc2c(ccc(OC(=O)c3ccc(OCC)cc3)c2C[NH+](CCC)CCC)C(=
O)C=1Oc1ccc(cc1)CCC
InChI:   InChI=1/C35H38F3NO6/c1-5-9-23-10-14-26(15-11-23)43-32-30(40)27-18-19-29(44-34(41)24-12-16-25(17-13-24)42-8-4)28(22-39(20-6-2)21-7-3)31(27)45-33(32)35(36,37)38/h10-19H,5-9,20-22H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 626.692 g/mol  logS: -10.5834  SlogP: 7.57617  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0433814  Sterimol/B1: 2.74936  Sterimol/B2: 3.3325  Sterimol/B3: 5.04019
  Sterimol/B4: 11.7451  Sterimol/L: 25.6145 
 
 Surface and Volume Properties
  Accessible surface: 944.842  Positive charged surface: 603.253  Negative charged surface: 341.589  Volume: 594.375
  Hydrophobic surface: 726.354  Hydrophilic surface: 218.488
 
 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:


MMs02608697
OTAVA-ZINC06166891