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MMsINC code: MMs00699028

Type: Ionized
Formula: C₁₂H₁₃N₂O₄-

SMILES:

O=C(NCC(=O)NCC(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C12H14N2O4/c1-8-2-4-9(5-3-8)12(18)14-6-10(15)13-7-11(16)17/h2-5H,6-7H2,1H3,(H,13,15)(H,14,18)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2397 kcal/mol

Physical Properties
Molecular Weight: 249.246 g/mol	logS: -2.43379	SlogP: -1.40908	Reactive groups: 0

Topological Properties
Globularity: 0.0136016	Sterimol/B1: 2.62245	Sterimol/B2: 2.66853	Sterimol/B3: 2.77848
Sterimol/B4: 5.21486	Sterimol/L: 17.3586

Surface and Volume Properties
Accessible surface: 490.104	Positive charged surface: 276.955	Negative charged surface: 213.149	Volume: 231.125
Hydrophobic surface: 296.889	Hydrophilic surface: 193.215

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:

MMs00699027
CHEMBRIDGE-ZINC01837906