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MMsINC code: MMs03067262

Type: Ionized
Formula: C₁₉H₁₅F₃NO₂-

SMILES:

FC(F)(F)c1ccc(cc1)-c1[nH]c2c(c1CC(=O)[O-])c(ccc2C)C

InChI:

InChI=1/C19H16F3NO2/c1-10-3-4-11(2)17-16(10)14(9-15(24)25)18(23-17)12-5-7-13(8-6-12)19(20,21)22/h3-8,23H,9H2,1-2H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4512 kcal/mol

Physical Properties
Molecular Weight: 346.328 g/mol	logS: -6.05222	SlogP: 4.07441	Reactive groups: 0

Topological Properties
Globularity: 0.0605834	Sterimol/B1: 2.76101	Sterimol/B2: 3.76104	Sterimol/B3: 4.04764
Sterimol/B4: 7.78613	Sterimol/L: 14.9684

Surface and Volume Properties
Accessible surface: 549.888	Positive charged surface: 236.206	Negative charged surface: 308.648	Volume: 305.75
Hydrophobic surface: 368.98	Hydrophilic surface: 180.908

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
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:

MMs03067261
PUBCHEM-ZINC03742319