MMsINC Database Search


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

MMsINC code: MMs00581455

Type: Neutral
Formula: C₁₀H₉F₃O₂

SMILES:

FC(F)(F)C1Oc2c(cccc2)C(O)C1

InChI:

InChI=1/C10H9F3O2/c11-10(12,13)9-5-7(14)6-3-1-2-4-8(6)15-9/h1-4,7,9,14H,5H2/t7-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1795 kcal/mol

Physical Properties
Molecular Weight: 218.174 g/mol	logS: -2.63988	SlogP: 2.9488	Reactive groups: 0

Topological Properties
Globularity: 0.0678574	Sterimol/B1: 2.88373	Sterimol/B2: 2.96121	Sterimol/B3: 4.24958
Sterimol/B4: 4.54349	Sterimol/L: 11.3468

Surface and Volume Properties
Accessible surface: 375.607	Positive charged surface: 169.228	Negative charged surface: 206.379	Volume: 174.75
Hydrophobic surface: 224.859	Hydrophilic surface: 150.748

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

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.