MMsINC Database Search


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

MMsINC code: MMs00594262

Type: Neutral
Formula: C₁₇H₁₁F₃O₄

SMILES:

FC(F)(F)C=1Oc2c(ccc(O)c2C)C(=O)C=1Oc1ccccc1

InChI:

InChI=1/C17H11F3O4/c1-9-12(21)8-7-11-13(22)15(23-10-5-3-2-4-6-10)16(17(18,19)20)24-14(9)11/h2-8,21H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0429 kcal/mol

Physical Properties
Molecular Weight: 336.265 g/mol	logS: -5.48084	SlogP: 4.54852	Reactive groups: 1

Topological Properties
Globularity: 0.0974394	Sterimol/B1: 3.18321	Sterimol/B2: 3.48782	Sterimol/B3: 4.18718
Sterimol/B4: 6.25001	Sterimol/L: 15.0936

Surface and Volume Properties
Accessible surface: 512.945	Positive charged surface: 244.884	Negative charged surface: 268.061	Volume: 274
Hydrophobic surface: 350.692	Hydrophilic surface: 162.253

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.