MMsINC Database Search


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

MMsINC code: MMs00000124

Type: Neutral
Formula: C₁₄H₁₁F₃O

SMILES:

FC(F)(F)c1cc(ccc1)C(O)c1ccccc1

InChI:

InChI=1/C14H11F3O/c15-14(16,17)12-8-4-7-11(9-12)13(18)10-5-2-1-3-6-10/h1-9,13,18H/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9051 kcal/mol

Physical Properties
Molecular Weight: 252.235 g/mol	logS: -3.98035	SlogP: 4.1941	Reactive groups: 0

Topological Properties
Globularity: 0.149631	Sterimol/B1: 2.12558	Sterimol/B2: 3.51557	Sterimol/B3: 5.03328
Sterimol/B4: 5.05785	Sterimol/L: 12.4814

Surface and Volume Properties
Accessible surface: 438.603	Positive charged surface: 174.818	Negative charged surface: 263.785	Volume: 221.375
Hydrophobic surface: 297.658	Hydrophilic surface: 140.945

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

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.