MMsINC Database Search


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

MMsINC code: MMs01741519

Type: Neutral
Formula: C₁₂H₇F₃O₄

SMILES:

FC(F)(F)C(Oc1cc2OC(=O)C=C(c2cc1)C)=O

InChI:

InChI=1/C12H7F3O4/c1-6-4-10(16)19-9-5-7(2-3-8(6)9)18-11(17)12(13,14)15/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8738 kcal/mol

Physical Properties
Molecular Weight: 272.178 g/mol	logS: -4.53055	SlogP: 2.8965	Reactive groups: 0

Topological Properties
Globularity: 0.0306809	Sterimol/B1: 2.59863	Sterimol/B2: 2.79373	Sterimol/B3: 2.93643
Sterimol/B4: 6.46924	Sterimol/L: 13.2526

Surface and Volume Properties
Accessible surface: 441.439	Positive charged surface: 170.295	Negative charged surface: 271.144	Volume: 208.75
Hydrophobic surface: 218.988	Hydrophilic surface: 222.451

Pharmacophoric Properties
Hydrogen bond donors: 0	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.