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MMsINC code: MMs03067275

Type: Neutral
Formula: C₁₉H₁₆F₃NO₃

SMILES:

FC(F)(F)c1c2[nH]c(-c3ccccc3OCC)c(c2ccc1)CC(O)=O

InChI:

InChI=1/C19H16F3NO3/c1-2-26-15-9-4-3-6-12(15)17-13(10-16(24)25)11-7-5-8-14(18(11)23-17)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)=78.1021 kcal/mol

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

Topological Properties
Globularity: 0.33683	Sterimol/B1: 2.16533	Sterimol/B2: 2.24419	Sterimol/B3: 7.85757
Sterimol/B4: 8.46939	Sterimol/L: 13.3395

Surface and Volume Properties
Accessible surface: 574.477	Positive charged surface: 292.314	Negative charged surface: 279.015	Volume: 311.75
Hydrophobic surface: 354.736	Hydrophilic surface: 219.741

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

MMs03067276
PUBCHEM-ZINC03742344