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MMsINC code: MMs03068310

Type: Ionized
Formula: C₁₈H₁₃F₃NO₃-

SMILES:

FC(F)(F)Oc1cc2c([nH]c(-c3ccc(cc3)C)c2CC(=O)[O-])cc1

InChI:

InChI=1/C18H14F3NO3/c1-10-2-4-11(5-3-10)17-14(9-16(23)24)13-8-12(25-18(19,20)21)6-7-15(13)22-17/h2-8,22H,9H2,1H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.522 kcal/mol

Physical Properties
Molecular Weight: 348.3 g/mol	logS: -6.02453	SlogP: 3.75419	Reactive groups: 0

Topological Properties
Globularity: 0.0344888	Sterimol/B1: 2.79348	Sterimol/B2: 3.13544	Sterimol/B3: 3.95285
Sterimol/B4: 5.93591	Sterimol/L: 17.3379

Surface and Volume Properties
Accessible surface: 556.137	Positive charged surface: 241.292	Negative charged surface: 309.708	Volume: 296.875
Hydrophobic surface: 347.11	Hydrophilic surface: 209.027

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs03068309
PUBCHEM-ZINC03746220