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CHEMDIV-ZINC01871134

 MMsINC code: MMs00869048
Type: Ionized
Formula: C25H27F3NO4+
SMILES:   FC(F)(F)C=1Oc2c(ccc(O)c2C[NH+]2CC(CCC2)C)C(=O)C=1Oc1ccc(cc1)
CC
InChI:   InChI=1/C25H26F3NO4/c1-3-16-6-8-17(9-7-16)32-23-21(31)18-10-11-20(30)19(14-29-12-4-5-15(2)13-29)22(18)33-24(23)25(26,27)28/h6-11,15,30H,3-5,12-14H2,1-2H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.488 g/mol  logS: -7.11249  SlogP: 4.88367  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0746197  Sterimol/B1: 2.21392  Sterimol/B2: 2.54313  Sterimol/B3: 6.1617
  Sterimol/B4: 8.05653  Sterimol/L: 19.6917 
 
 Surface and Volume Properties
  Accessible surface: 718.402  Positive charged surface: 455.478  Negative charged surface: 262.924  Volume: 420.625
  Hydrophobic surface: 523.407  Hydrophilic surface: 194.995
 
 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: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs00869047
CHEMDIV-ZINC01871134