MMsINC Database Search


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

MMsINC code: MMs00590906

Type: Neutral
Formula: C₁₃H₈F₆O₂

SMILES:

FC(F)(F)c1cc(cc(c1)C(F)(F)F)-c1oc(cc1)CO

InChI:

InChI=1/C13H8F6O2/c14-12(15,16)8-3-7(4-9(5-8)13(17,18)19)11-2-1-10(6-20)21-11/h1-5,20H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.976 kcal/mol

Physical Properties
Molecular Weight: 310.193 g/mol	logS: -5.41575	SlogP: 5.3659	Reactive groups: 0

Topological Properties
Globularity: 0.0292804	Sterimol/B1: 2.38948	Sterimol/B2: 2.91672	Sterimol/B3: 3.01094
Sterimol/B4: 6.59984	Sterimol/L: 13.657

Surface and Volume Properties
Accessible surface: 474.897	Positive charged surface: 165.971	Negative charged surface: 308.926	Volume: 227.625
Hydrophobic surface: 197.649	Hydrophilic surface: 277.248

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.