MMsINC Database Search


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MMsINC code: MMs01514859

Type: Neutral
Formula: C₂₀H₂₀F₂N₂O₅

SMILES:

FC(F)Oc1ccccc1C(OCC(=O)Nc1ccc(N2CCOCC2)cc1)=O

InChI:

InChI=1/C20H20F2N2O5/c21-20(22)29-17-4-2-1-3-16(17)19(26)28-13-18(25)23-14-5-7-15(8-6-14)24-9-11-27-12-10-24/h1-8,20H,9-13H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.002 kcal/mol

Physical Properties
Molecular Weight: 406.385 g/mol	logS: -4.11618	SlogP: 3.34	Reactive groups: 0

Topological Properties
Globularity: 0.0187083	Sterimol/B1: 2.50605	Sterimol/B2: 2.72111	Sterimol/B3: 3.77393
Sterimol/B4: 7.06369	Sterimol/L: 20.6957

Surface and Volume Properties
Accessible surface: 664.482	Positive charged surface: 426.697	Negative charged surface: 237.785	Volume: 353.75
Hydrophobic surface: 482.254	Hydrophilic surface: 182.228

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.