MMsINC Database Search


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

MMsINC code: MMs00728809

Type: Neutral
Formula: C₁₄H₁₆F₃NO₄

SMILES:

FC(F)(F)C(O)(CC(=O)Nc1ccccc1CC)C(OC)=O

InChI:

InChI=1/C14H16F3NO4/c1-3-9-6-4-5-7-10(9)18-11(19)8-13(21,12(20)22-2)14(15,16)17/h4-7,21H,3,8H2,1-2H3,(H,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6902 kcal/mol

Physical Properties
Molecular Weight: 319.279 g/mol	logS: -3.4332	SlogP: 2.46387	Reactive groups: 1

Topological Properties
Globularity: 0.0715445	Sterimol/B1: 2.10975	Sterimol/B2: 2.78649	Sterimol/B3: 4.7277
Sterimol/B4: 7.16254	Sterimol/L: 13.1972

Surface and Volume Properties
Accessible surface: 517.744	Positive charged surface: 288.291	Negative charged surface: 229.453	Volume: 268.25
Hydrophobic surface: 335.326	Hydrophilic surface: 182.418

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.