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MMsINC code: MMs03296736

Type: Neutral
Formula: C₁₃H₂₂N₂O₈

SMILES:

O(CC(CCC)(COC(=O)NCC(O)=O)C)C(=O)NCC(O)=O

InChI:

InChI=1/C13H22N2O8/c1-3-4-13(2,7-22-11(20)14-5-9(16)17)8-23-12(21)15-6-10(18)19/h3-8H2,1-2H3,(H,14,20)(H,15,21)(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.6488 kcal/mol

Physical Properties
Molecular Weight: 334.325 g/mol	logS: -1.71675	SlogP: 0.4144	Reactive groups: 0

Topological Properties
Globularity: 0.052675	Sterimol/B1: 2.1729	Sterimol/B2: 3.4054	Sterimol/B3: 3.43566
Sterimol/B4: 7.32547	Sterimol/L: 20.8647

Surface and Volume Properties
Accessible surface: 614.471	Positive charged surface: 415.86	Negative charged surface: 198.611	Volume: 298.75
Hydrophobic surface: 249.655	Hydrophilic surface: 364.816

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

MMs03296737
PUBCHEM-ZINC05523367