MMsINC Database Search


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MMsINC code: MMs03217697

Type: Neutral
Formula: C₁₄H₁₀F₃NO₃

SMILES:

FC(F)(F)c1cc(Nc2ccccc2C(O)=O)ccc1O

InChI:

InChI=1/C14H10F3NO3/c15-14(16,17)10-7-8(5-6-12(10)19)18-11-4-2-1-3-9(11)13(20)21/h1-7,18-19H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5895 kcal/mol

Physical Properties
Molecular Weight: 297.232 g/mol	logS: -3.6692	SlogP: 4.1643	Reactive groups: 0

Topological Properties
Globularity: 0.157293	Sterimol/B1: 3.55783	Sterimol/B2: 3.86988	Sterimol/B3: 4.08469
Sterimol/B4: 5.81269	Sterimol/L: 13.455

Surface and Volume Properties
Accessible surface: 471.509	Positive charged surface: 227.665	Negative charged surface: 243.844	Volume: 239.75
Hydrophobic surface: 237.638	Hydrophilic surface: 233.871

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs03217698
PUBCHEM-ZINC05162227