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MMsINC code: MMs01314887

Type: Neutral
Formula: C₁₀H₁₀F₃NO₂

SMILES:

FC(F)(F)C(C(N)C(O)=O)c1ccccc1

InChI:

InChI=1/C10H10F3NO2/c11-10(12,13)7(8(14)9(15)16)6-4-2-1-3-5-6/h1-5,7-8H,14H2,(H,15,16)/t7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1361 kcal/mol

Physical Properties
Molecular Weight: 233.189 g/mol	logS: -2.06466	SlogP: 2.1643	Reactive groups: 0

Topological Properties
Globularity: 0.262077	Sterimol/B1: 3.5386	Sterimol/B2: 3.96233	Sterimol/B3: 4.12427
Sterimol/B4: 4.75582	Sterimol/L: 10.9553

Surface and Volume Properties
Accessible surface: 382.332	Positive charged surface: 186.218	Negative charged surface: 196.115	Volume: 189.875
Hydrophobic surface: 177.284	Hydrophilic surface: 205.048

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01314888
ENAMINE-ZINC03223716