MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01974508

Type: Neutral
Formula: C₉H₈F₃NO₂

SMILES:

FC(F)(F)c1cc(NCC(O)=O)ccc1

InChI:

InChI=1/C9H8F3NO2/c10-9(11,12)6-2-1-3-7(4-6)13-5-8(14)15/h1-4,13H,5H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.387 kcal/mol

Physical Properties
Molecular Weight: 219.162 g/mol	logS: -2.23373	SlogP: 2.5134	Reactive groups: 0

Topological Properties
Globularity: 0.0212028	Sterimol/B1: 2.55875	Sterimol/B2: 2.63692	Sterimol/B3: 2.64021
Sterimol/B4: 5.43351	Sterimol/L: 13.2428

Surface and Volume Properties
Accessible surface: 387.538	Positive charged surface: 169.111	Negative charged surface: 218.427	Volume: 172.125
Hydrophobic surface: 163.205	Hydrophilic surface: 224.333

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

MMs01974509
IFLAB-ZINC00126639