MMsINC Database Search


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

MMsINC code: MMs02888696

Type: Neutral
Formula: C₁₀H₁₁F₃O₄

SMILES:

FC(F)(F)C(O)(C(OCC)=O)c1oc(cc1)C

InChI:

InChI=1/C10H11F3O4/c1-3-16-8(14)9(15,10(11,12)13)7-5-4-6(2)17-7/h4-5,15H,3H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.208 kcal/mol

Physical Properties
Molecular Weight: 252.188 g/mol	logS: -3.03923	SlogP: 2.63242	Reactive groups: 1

Topological Properties
Globularity: 0.126838	Sterimol/B1: 2.76545	Sterimol/B2: 3.36883	Sterimol/B3: 3.94685
Sterimol/B4: 5.01494	Sterimol/L: 13.6165

Surface and Volume Properties
Accessible surface: 444.052	Positive charged surface: 223.053	Negative charged surface: 220.999	Volume: 201.375
Hydrophobic surface: 271.216	Hydrophilic surface: 172.836

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.