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MMsINC code: MMs01985440

Type: Neutral
Formula: C₁₃H₁₅NO₆

SMILES:

OC(=O)c1ccc(N(CCC(O)=O)CCC(O)=O)cc1

InChI:

InChI=1/C13H15NO6/c15-11(16)5-7-14(8-6-12(17)18)10-3-1-9(2-4-10)13(19)20/h1-4H,5-8H2,(H,15,16)(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6704 kcal/mol

Physical Properties
Molecular Weight: 281.264 g/mol	logS: -1.03721	SlogP: 1.1406	Reactive groups: 0

Topological Properties
Globularity: 0.0763534	Sterimol/B1: 2.29829	Sterimol/B2: 3.43615	Sterimol/B3: 4.79454
Sterimol/B4: 7.97468	Sterimol/L: 12.911

Surface and Volume Properties
Accessible surface: 498.328	Positive charged surface: 294.161	Negative charged surface: 204.167	Volume: 249.375
Hydrophobic surface: 200.792	Hydrophilic surface: 297.536

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

MMs01985441
IFLAB-ZINC01750813