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CHEMDIV-ZINC01916147

 MMsINC code: MMs00869479
Type: Ionized
Formula: C27H33F3NO4+
SMILES:   FC(F)(F)C=1Oc2c(ccc(O)c2C[NH+](CCCC)CCCC)C(=O)C=1Oc1cc(ccc1C
)C
InChI:   InChI=1/C27H32F3NO4/c1-5-7-13-31(14-8-6-2)16-20-21(32)12-11-19-23(33)25(26(27(28,29)30)35-24(19)20)34-22-15-17(3)9-10-18(22)4/h9-12,15,32H,5-8,13-14,16H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.558 g/mol  logS: -7.89022  SlogP: 6.10844  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109993  Sterimol/B1: 3.57105  Sterimol/B2: 4.18255  Sterimol/B3: 5.61517
  Sterimol/B4: 9.73915  Sterimol/L: 18.5667 
 
 Surface and Volume Properties
  Accessible surface: 782.11  Positive charged surface: 499.803  Negative charged surface: 282.307  Volume: 468.5
  Hydrophobic surface: 597.175  Hydrophilic surface: 184.935
 
 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:


MMs00869478
CHEMDIV-ZINC01916147