MMsINC Database Search


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

MMsINC code: MMs00147472

Type: Neutral
Formula: C₁₈H₁₆F₃NO₃

SMILES:

FC(F)(F)c1cc(NC(=O)CCC(OCc2ccccc2)=O)ccc1

InChI:

InChI=1/C18H16F3NO3/c19-18(20,21)14-7-4-8-15(11-14)22-16(23)9-10-17(24)25-12-13-5-2-1-3-6-13/h1-8,11H,9-10,12H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5161 kcal/mol

Physical Properties
Molecular Weight: 351.324 g/mol	logS: -4.58343	SlogP: 4.7454	Reactive groups: 1

Topological Properties
Globularity: 0.0338415	Sterimol/B1: 3.40925	Sterimol/B2: 3.6321	Sterimol/B3: 4.13454
Sterimol/B4: 4.73583	Sterimol/L: 20.414

Surface and Volume Properties
Accessible surface: 614.797	Positive charged surface: 309.308	Negative charged surface: 305.489	Volume: 308.5
Hydrophobic surface: 423.801	Hydrophilic surface: 190.996

Pharmacophoric Properties
Hydrogen bond donors: 1	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.