MMsINC Database Search


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

MMsINC code: MMs03355161

Type: Neutral
Formula: C₁₁H₁₀F₃NO

SMILES:

FC(F)(F)C(O)c1c2cc(ccc2[nH]c1)C

InChI:

InChI=1/C11H10F3NO/c1-6-2-3-9-7(4-6)8(5-15-9)10(16)11(12,13)14/h2-5,10,15-16H,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9588 kcal/mol

Physical Properties
Molecular Weight: 229.201 g/mol	logS: -3.00271	SlogP: 3.58742	Reactive groups: 0

Topological Properties
Globularity: 0.0666543	Sterimol/B1: 2.52632	Sterimol/B2: 2.82639	Sterimol/B3: 3.2421
Sterimol/B4: 6.22327	Sterimol/L: 11.0024

Surface and Volume Properties
Accessible surface: 398.271	Positive charged surface: 183.511	Negative charged surface: 210.821	Volume: 193.125
Hydrophobic surface: 222.731	Hydrophilic surface: 175.54

Pharmacophoric Properties
Hydrogen bond donors: 2	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.