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MMsINC code: MMs01572037

Type: Neutral
Formula: C₂₀H₂₂N₂O₆

SMILES:

O(C)c1cc(C(OCC(=O)NCC(=O)Nc2cccc(C)c2C)=O)c(O)cc1

InChI:

InChI=1/C20H22N2O6/c1-12-5-4-6-16(13(12)2)22-18(24)10-21-19(25)11-28-20(26)15-9-14(27-3)7-8-17(15)23/h4-9,23H,10-11H2,1-3H3,(H,21,25)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.355 kcal/mol

Physical Properties
Molecular Weight: 386.404 g/mol	logS: -4.25843	SlogP: 1.92934	Reactive groups: 0

Topological Properties
Globularity: 0.00925988	Sterimol/B1: 2.31306	Sterimol/B2: 3.31024	Sterimol/B3: 4.54075
Sterimol/B4: 5.66627	Sterimol/L: 21.7478

Surface and Volume Properties
Accessible surface: 683.33	Positive charged surface: 455.448	Negative charged surface: 227.882	Volume: 357.5
Hydrophobic surface: 507.243	Hydrophilic surface: 176.087

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Ions/Tautomers related molecules: no related molecules available.