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MMsINC code: MMs03070212

Type: Neutral
Formula: C₁₉H₁₆F₃NO₃

SMILES:

FC(F)(F)c1cc(ccc1)-c1[nH]c2c(cc(OCC)cc2)c1CC(O)=O

InChI:

InChI=1/C19H16F3NO3/c1-2-26-13-6-7-16-14(9-13)15(10-17(24)25)18(23-16)11-4-3-5-12(8-11)19(20,21)22/h3-9,23H,2,10H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1979 kcal/mol

Physical Properties
Molecular Weight: 363.335 g/mol	logS: -5.53497	SlogP: 5.19097	Reactive groups: 0

Topological Properties
Globularity: 0.0339878	Sterimol/B1: 3.10464	Sterimol/B2: 3.49252	Sterimol/B3: 4.82555
Sterimol/B4: 6.19763	Sterimol/L: 17.95

Surface and Volume Properties
Accessible surface: 590.68	Positive charged surface: 294.8	Negative charged surface: 292.332	Volume: 312.375
Hydrophobic surface: 354.649	Hydrophilic surface: 236.031

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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: 1

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Ions/Tautomers related molecules

MMs03070213
PUBCHEM-ZINC03752448