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CHEMDIV-ZINC01913322

 MMsINC code: MMs00869403
Type: Ionized
Formula: C27H33F3NO4+
SMILES:   FC(F)(F)C=1Oc2c(ccc(O)c2C[NH+](CCC)CCC)C(=O)C=1Oc1ccc(cc1)C(
C)(C)C
InChI:   InChI=1/C27H32F3NO4/c1-6-14-31(15-7-2)16-20-21(32)13-12-19-22(33)24(25(27(28,29)30)35-23(19)20)34-18-10-8-17(9-11-18)26(3,4)5/h8-13,32H,6-7,14-16H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.558 g/mol  logS: -8.24497  SlogP: 6.0089  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0870261  Sterimol/B1: 2.1108  Sterimol/B2: 4.90749  Sterimol/B3: 5.03868
  Sterimol/B4: 8.95538  Sterimol/L: 20.3225 
 
 Surface and Volume Properties
  Accessible surface: 790.773  Positive charged surface: 500.303  Negative charged surface: 290.47  Volume: 466.875
  Hydrophobic surface: 559.06  Hydrophilic surface: 231.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00869402
CHEMDIV-ZINC01913322