MMsINC Database Search


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

MMsINC code: MMs01245617

Type: Neutral
Formula: C₂₁H₂₄FNO₆

SMILES:

Fc1ccc(NC(=O)COC(=O)c2cc(OCC)c(OCC)c(OCC)c2)cc1

InChI:

InChI=1/C21H24FNO6/c1-4-26-17-11-14(12-18(27-5-2)20(17)28-6-3)21(25)29-13-19(24)23-16-9-7-15(22)8-10-16/h7-12H,4-6,13H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.538 kcal/mol

Physical Properties
Molecular Weight: 405.422 g/mol	logS: -5.19079	SlogP: 3.8173	Reactive groups: 0

Topological Properties
Globularity: 0.0169699	Sterimol/B1: 2.57131	Sterimol/B2: 2.79601	Sterimol/B3: 3.00008
Sterimol/B4: 10.1545	Sterimol/L: 19.6384

Surface and Volume Properties
Accessible surface: 733.635	Positive charged surface: 484.244	Negative charged surface: 249.391	Volume: 378.75
Hydrophobic surface: 565.477	Hydrophilic surface: 168.158

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.