MMsINC Database Search


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MMsINC code: MMs02349957

Type: Neutral
Formula: C₁₈H₁₂F₃NO₃

SMILES:

FC(F)(F)c1c2nc(cc(c2ccc1)C(O)=O)-c1ccc(OC)cc1

InChI:

InChI=1/C18H12F3NO3/c1-25-11-7-5-10(6-8-11)15-9-13(17(23)24)12-3-2-4-14(16(12)22-15)18(19,20)21/h2-9H,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1588 kcal/mol

Physical Properties
Molecular Weight: 347.292 g/mol	logS: -5.44493	SlogP: 4.9389	Reactive groups: 0

Topological Properties
Globularity: 0.00829002	Sterimol/B1: 2.62038	Sterimol/B2: 2.65587	Sterimol/B3: 5.52989
Sterimol/B4: 6.3977	Sterimol/L: 16.3721

Surface and Volume Properties
Accessible surface: 540.752	Positive charged surface: 262.145	Negative charged surface: 267.536	Volume: 287.875
Hydrophobic surface: 334.385	Hydrophilic surface: 206.367

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02349958
NCID-ZINC01726235