MMsINC Database Search


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MMsINC code: MMs03070491

Type: Neutral
Formula: C₁₇H₁₂F₃NO₂

SMILES:

FC(F)(F)c1ccccc1-c1[nH]c2c(cccc2)c1CC(O)=O

InChI:

InChI=1/C17H12F3NO2/c18-17(19,20)13-7-3-1-6-11(13)16-12(9-15(22)23)10-5-2-4-8-14(10)21-16/h1-8,21H,9H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9492 kcal/mol

Physical Properties
Molecular Weight: 319.282 g/mol	logS: -5.15738	SlogP: 4.79227	Reactive groups: 0

Topological Properties
Globularity: 0.143444	Sterimol/B1: 3.50896	Sterimol/B2: 3.6334	Sterimol/B3: 4.51321
Sterimol/B4: 6.24075	Sterimol/L: 13.8028

Surface and Volume Properties
Accessible surface: 499.288	Positive charged surface: 241.138	Negative charged surface: 255.677	Volume: 270.875
Hydrophobic surface: 318.916	Hydrophilic surface: 180.372

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs03070492
PUBCHEM-ZINC03752852