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CHEMBRIDGE-ZINC01913295

 MMsINC code: MMs00699978
Type: Ionized
Formula: C27H25F3NO4+
SMILES:   FC(F)(F)C=1Oc2c(ccc(O)c2C[NH+](Cc2ccccc2)CC)C(=O)C=1c1ccccc1
OC
InChI:   InChI=1/C27H24F3NO4/c1-3-31(15-17-9-5-4-6-10-17)16-20-21(32)14-13-19-24(33)23(18-11-7-8-12-22(18)34-2)26(27(28,29)30)35-25(19)20/h4-14,32H,3,15-16H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.494 g/mol  logS: -7.27167  SlogP: 5.5072  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118696  Sterimol/B1: 4.01249  Sterimol/B2: 5.1354  Sterimol/B3: 5.7057
  Sterimol/B4: 8.31725  Sterimol/L: 16.8886 
 
 Surface and Volume Properties
  Accessible surface: 710.02  Positive charged surface: 433.539  Negative charged surface: 276.481  Volume: 442.125
  Hydrophobic surface: 553.91  Hydrophilic surface: 156.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00699977
CHEMBRIDGE-ZINC01913295