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MMsINC code: MMs03541243

Type: Neutral
Formula: C₁₃H₁₄N₂O₆

SMILES:

OC(=O)c1ccccc1C(=O)NC(CCC(O)=O)C(=O)N

InChI:

InChI=1/C13H14N2O6/c14-11(18)9(5-6-10(16)17)15-12(19)7-3-1-2-4-8(7)13(20)21/h1-4,9H,5-6H2,(H2,14,18)(H,15,19)(H,16,17)(H,20,21)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8766 kcal/mol

Physical Properties
Molecular Weight: 294.263 g/mol	logS: -1.8585	SlogP: -0.1667	Reactive groups: 0

Topological Properties
Globularity: 0.187356	Sterimol/B1: 2.34914	Sterimol/B2: 3.91116	Sterimol/B3: 6.03341
Sterimol/B4: 6.3301	Sterimol/L: 13.1696

Surface and Volume Properties
Accessible surface: 507.528	Positive charged surface: 301.295	Negative charged surface: 206.233	Volume: 252.25
Hydrophobic surface: 209.131	Hydrophilic surface: 298.397

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

MMs03541244
PUBCHEM-ZINC06095190