MMsINC Database Search


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MMsINC code: MMs02376581

Type: Ionized
Formula: C₁₅H₇F₃NO₂-

SMILES:

FC(F)(F)c1nc2c(ccc3c2cccc3)c(c1)C(=O)[O-]

InChI:

InChI=1/C15H8F3NO2/c16-15(17,18)12-7-11(14(20)21)10-6-5-8-3-1-2-4-9(8)13(10)19-12/h1-7H,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1204 kcal/mol

Physical Properties
Molecular Weight: 290.22 g/mol	logS: -5.29062	SlogP: 3.0818	Reactive groups: 0

Topological Properties
Globularity: 0.0151028	Sterimol/B1: 2.59072	Sterimol/B2: 2.74582	Sterimol/B3: 4.29753
Sterimol/B4: 5.93934	Sterimol/L: 12.5196

Surface and Volume Properties
Accessible surface: 452.013	Positive charged surface: 153.114	Negative charged surface: 282.998	Volume: 232.875
Hydrophobic surface: 254.181	Hydrophilic surface: 197.832

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02376580
NCID-ZINC01871914