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MMsINC code: MMs00482193

Type: Ionized
Formula: C₁₁H₁₁N₂O₄-

SMILES:

O=C(NCC(=O)NCC(=O)[O-])c1ccccc1

InChI:

InChI=1/C11H12N2O4/c14-9(12-7-10(15)16)6-13-11(17)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,14)(H,13,17)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1165 kcal/mol

Physical Properties
Molecular Weight: 235.219 g/mol	logS: -1.95987	SlogP: -1.7175	Reactive groups: 0

Topological Properties
Globularity: 0.014023	Sterimol/B1: 2.64496	Sterimol/B2: 2.67002	Sterimol/B3: 3.30357
Sterimol/B4: 4.87855	Sterimol/L: 16.3352

Surface and Volume Properties
Accessible surface: 456.78	Positive charged surface: 248.39	Negative charged surface: 208.39	Volume: 212.625
Hydrophobic surface: 265.276	Hydrophilic surface: 191.504

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00482192
BACHEM-ZINC01569716