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OTAVA-ZINC06166822

 MMsINC code: MMs02608588
Type: Ionized
Formula: C35H39F3NO6+
SMILES:   FC(F)(F)C=1Oc2c(ccc(OC(=O)c3ccc(OC)cc3)c2C[NH+](CC(C)C)CC(C)
C)C(=O)C=1Oc1cc(C)c(cc1)C
InChI:   InChI=1/C35H38F3NO6/c1-20(2)17-39(18-21(3)4)19-28-29(44-34(41)24-9-12-25(42-7)13-10-24)15-14-27-30(40)32(33(35(36,37)38)45-31(27)28)43-26-11-8-22(5)23(6)16-26/h8-16,20-21H,17-19H2,1-7H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 626.692 g/mol  logS: -10.1032  SlogP: 7.34244  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.097097  Sterimol/B1: 2.82085  Sterimol/B2: 4.48507  Sterimol/B3: 6.33342
  Sterimol/B4: 9.4496  Sterimol/L: 23.5201 
 
 Surface and Volume Properties
  Accessible surface: 907.773  Positive charged surface: 552.96  Negative charged surface: 354.813  Volume: 595.375
  Hydrophobic surface: 693.638  Hydrophilic surface: 214.135
 
 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:


MMs02608587
OTAVA-ZINC06166822