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MMsINC code: MMs00869401

Type: Ionized
Formula: C₂₃H₂₅F₃NO₃+

SMILES:

FC(F)(F)C=1Oc2c(ccc(O)c2C[NH+](CCC)CCC)C(=O)C=1c1ccccc1

InChI:

InChI=1/C23H24F3NO3/c1-3-12-27(13-4-2)14-17-18(28)11-10-16-20(29)19(15-8-6-5-7-9-15)22(23(24,25)26)30-21(16)17/h5-11,28H,3-4,12-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4371 kcal/mol

Physical Properties
Molecular Weight: 420.451 g/mol	logS: -6.18414	SlogP: 4.8321	Reactive groups: 1

Topological Properties
Globularity: 0.117074	Sterimol/B1: 2.10234	Sterimol/B2: 3.33366	Sterimol/B3: 6.39043
Sterimol/B4: 6.99897	Sterimol/L: 19.0672

Surface and Volume Properties
Accessible surface: 675.556	Positive charged surface: 410.349	Negative charged surface: 265.207	Volume: 387.375
Hydrophobic surface: 478.557	Hydrophilic surface: 196.999

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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00869400
CHEMDIV-ZINC01913320