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CHEMDIV-ZINC01913184

 MMsINC code: MMs00869361
Type: Ionized
Formula: C26H29F3NO4+
SMILES:   FC(F)(F)C=1Oc2c(ccc(O)c2C[NH+]2CCCCC2CC)C(=O)C=1Oc1ccc(cc1)C
C
InChI:   InChI=1/C26H28F3NO4/c1-3-16-8-10-18(11-9-16)33-24-22(32)19-12-13-21(31)20(23(19)34-25(24)26(27,28)29)15-30-14-6-5-7-17(30)4-2/h8-13,17,31H,3-7,14-15H2,1-2H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.515 g/mol  logS: -7.4397  SlogP: 5.41627  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0856382  Sterimol/B1: 3.1669  Sterimol/B2: 4.49199  Sterimol/B3: 5.62396
  Sterimol/B4: 6.33476  Sterimol/L: 20.4034 
 
 Surface and Volume Properties
  Accessible surface: 741.63  Positive charged surface: 469.377  Negative charged surface: 272.254  Volume: 436.25
  Hydrophobic surface: 550.655  Hydrophilic surface: 190.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00869360
CHEMDIV-ZINC01913184