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MMsINC code: MMs03355066

Type: Neutral
Formula: C₁₇H₂₂N₂O₆

SMILES:

O(C(=O)CNC(=O)\C(=C(/O)\NCC(OCC)=O)\c1ccccc1)CC

InChI:

InChI=1/C17H22N2O6/c1-3-24-13(20)10-18-16(22)15(12-8-6-5-7-9-12)17(23)19-11-14(21)25-4-2/h5-9,18,22H,3-4,10-11H2,1-2H3,(H,19,23)/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7843 kcal/mol

Physical Properties
Molecular Weight: 350.371 g/mol	logS: -3.01416	SlogP: 0.7452	Reactive groups: 1

Topological Properties
Globularity: 0.0326682	Sterimol/B1: 3.46446	Sterimol/B2: 3.50764	Sterimol/B3: 4.01119
Sterimol/B4: 8.96051	Sterimol/L: 19.057

Surface and Volume Properties
Accessible surface: 659.84	Positive charged surface: 458.667	Negative charged surface: 201.173	Volume: 331.625
Hydrophobic surface: 462.385	Hydrophilic surface: 197.455

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03355067
PUBCHEM-ZINC05709454