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MMsINC code: MMs00483752

Type: Neutral
Formula: C₁₃H₁₆N₂O₆

SMILES:

O(Cc1ccccc1)C(=O)NC(C(=O)NCC(O)=O)CO

InChI:

InChI=1/C13H16N2O6/c16-7-10(12(19)14-6-11(17)18)15-13(20)21-8-9-4-2-1-3-5-9/h1-5,10,16H,6-8H2,(H,14,19)(H,15,20)(H,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1301 kcal/mol

Physical Properties
Molecular Weight: 296.279 g/mol	logS: -1.5737	SlogP: -0.2591	Reactive groups: 0

Topological Properties
Globularity: 0.0433708	Sterimol/B1: 2.3343	Sterimol/B2: 3.36239	Sterimol/B3: 4.34542
Sterimol/B4: 5.07631	Sterimol/L: 18.7434

Surface and Volume Properties
Accessible surface: 557.153	Positive charged surface: 348.16	Negative charged surface: 208.993	Volume: 263.625
Hydrophobic surface: 305.414	Hydrophilic surface: 251.739

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00483753
BACHEM-ZINC02556706