MMsINC Database Search


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MMsINC code: MMs02349522

Type: Neutral
Formula: C₉H₈F₃NO₂

SMILES:

FC(F)(F)c1cc(ccc1NC)C(O)=O

InChI:

InChI=1/C9H8F3NO2/c1-13-7-3-2-5(8(14)15)4-6(7)9(10,11)12/h2-4,13H,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3398 kcal/mol

Physical Properties
Molecular Weight: 219.162 g/mol	logS: -2.20729	SlogP: 2.7568	Reactive groups: 0

Topological Properties
Globularity: 0.0294737	Sterimol/B1: 2.34641	Sterimol/B2: 2.63429	Sterimol/B3: 2.64188
Sterimol/B4: 6.35412	Sterimol/L: 11.8615

Surface and Volume Properties
Accessible surface: 378.895	Positive charged surface: 193.428	Negative charged surface: 185.467	Volume: 172.25
Hydrophobic surface: 178.015	Hydrophilic surface: 200.88

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02349523
NCID-ZINC01725720