MMsINC Database Search


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

MMsINC code: MMs02518195

Type: Neutral
Formula: C₁₁H₁₁F₃O₃

SMILES:

Fc1cc(F)c(F)cc1C1OC(CO)C(O)C1

InChI:

InChI=1/C11H11F3O3/c12-6-2-8(14)7(13)1-5(6)10-3-9(16)11(4-15)17-10/h1-2,9-11,15-16H,3-4H2/t9-,10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1184 kcal/mol

Physical Properties
Molecular Weight: 248.2 g/mol	logS: -2.33155	SlogP: 1.3826	Reactive groups: 0

Topological Properties
Globularity: 0.126816	Sterimol/B1: 3.17845	Sterimol/B2: 3.30556	Sterimol/B3: 3.6564
Sterimol/B4: 5.15456	Sterimol/L: 12.3194

Surface and Volume Properties
Accessible surface: 419.348	Positive charged surface: 248.288	Negative charged surface: 171.06	Volume: 199.125
Hydrophobic surface: 316.165	Hydrophilic surface: 103.183

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

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.