MMsINC Database Search


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MMsINC code: MMs03002525

Type: Ionized
Formula: C₁₃H₁₅N₂O₄-

SMILES:

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

InChI:

InChI=1/C13H16N2O4/c1-8(11(16)15-9(2)13(18)19)14-12(17)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,14,17)(H,15,16)(H,18,19)/p-1/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0398 kcal/mol

Physical Properties
Molecular Weight: 263.273 g/mol	logS: -2.61429	SlogP: -0.9405	Reactive groups: 0

Topological Properties
Globularity: 0.0710498	Sterimol/B1: 2.2696	Sterimol/B2: 2.52136	Sterimol/B3: 4.40105
Sterimol/B4: 6.14568	Sterimol/L: 16.2335

Surface and Volume Properties
Accessible surface: 501.975	Positive charged surface: 271.077	Negative charged surface: 230.898	Volume: 247.375
Hydrophobic surface: 314.331	Hydrophilic surface: 187.644

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs03002524
PUBCHEM-ZINC03156309