MMsINC Database Search


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MMsINC code: MMs01668542

Type: Ionized
Formula: C₁₉H₁₁F₃NO₂-

SMILES:

FC(F)(F)c1ccc(cc1)\C=C\c1nc2c(cccc2)c(c1)C(=O)[O-]

InChI:

InChI=1/C19H12F3NO2/c20-19(21,22)13-8-5-12(6-9-13)7-10-14-11-16(18(24)25)15-3-1-2-4-17(15)23-14/h1-11H,(H,24,25)/p-1/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6733 kcal/mol

Physical Properties
Molecular Weight: 342.296 g/mol	logS: -5.66002	SlogP: 4.099	Reactive groups: 0

Topological Properties
Globularity: 0.0156091	Sterimol/B1: 2.65116	Sterimol/B2: 3.05321	Sterimol/B3: 3.54516
Sterimol/B4: 6.83755	Sterimol/L: 17.3013

Surface and Volume Properties
Accessible surface: 564.286	Positive charged surface: 214.416	Negative charged surface: 345.124	Volume: 293.75
Hydrophobic surface: 362.81	Hydrophilic surface: 201.476

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:

MMs01668541
ENAMINE-ZINC06538587