MMsINC Database Search


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

MMsINC code: MMs01370093

Type: Neutral
Formula: C₁₉H₁₈F₃NO₆

SMILES:

Fc1c(F)c(F)ccc1NC(=O)COC(=O)Cc1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C19H18F3NO6/c1-26-13-6-10(7-14(27-2)19(13)28-3)8-16(25)29-9-15(24)23-12-5-4-11(20)17(21)18(12)22/h4-7H,8-9H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.975 kcal/mol

Physical Properties
Molecular Weight: 413.348 g/mol	logS: -4.86059	SlogP: 2.85407	Reactive groups: 1

Topological Properties
Globularity: 0.0349738	Sterimol/B1: 2.30991	Sterimol/B2: 3.24551	Sterimol/B3: 4.04984
Sterimol/B4: 9.50816	Sterimol/L: 21.0623

Surface and Volume Properties
Accessible surface: 684.307	Positive charged surface: 476.058	Negative charged surface: 208.249	Volume: 348.375
Hydrophobic surface: 582.847	Hydrophilic surface: 101.46

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.