MMsINC Database Search


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

MMsINC code: MMs02703471

Type: Neutral
Formula: C₁₆H₁₀F₃NO₂

SMILES:

FC(F)(F)c1cc2NC(=O)/C(/c2cc1)=C\c1ccc(O)cc1

InChI:

InChI=1/C16H10F3NO2/c17-16(18,19)10-3-6-12-13(15(22)20-14(12)8-10)7-9-1-4-11(21)5-2-9/h1-8,21H,(H,20,22)/b13-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4282 kcal/mol

Physical Properties
Molecular Weight: 305.255 g/mol	logS: -4.68728	SlogP: 4.2152	Reactive groups: 0

Topological Properties
Globularity: 0.0261145	Sterimol/B1: 2.097	Sterimol/B2: 2.48183	Sterimol/B3: 3.33777
Sterimol/B4: 5.47258	Sterimol/L: 15.9185

Surface and Volume Properties
Accessible surface: 489.895	Positive charged surface: 225.544	Negative charged surface: 264.351	Volume: 252.75
Hydrophobic surface: 276.344	Hydrophilic surface: 213.551

Pharmacophoric Properties
Hydrogen bond donors: 2	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.