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MMsINC code: MMs03806170

Type: Ionized
Formula: C₁₄H₁₄N₂O₅-2

SMILES:

O=C(NN=C(CCC(=O)[O-])CCC(=O)[O-])c1ccccc1

InChI:

InChI=1/C14H16N2O5/c17-12(18)8-6-11(7-9-13(19)20)15-16-14(21)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,16,21)(H,17,18)(H,19,20)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5349 kcal/mol

Physical Properties
Molecular Weight: 290.275 g/mol	logS: -2.10931	SlogP: -1.1674	Reactive groups: 0

Topological Properties
Globularity: 0.0672873	Sterimol/B1: 2.85771	Sterimol/B2: 3.44371	Sterimol/B3: 4.19277
Sterimol/B4: 5.97669	Sterimol/L: 15.6057

Surface and Volume Properties
Accessible surface: 522.923	Positive charged surface: 269.469	Negative charged surface: 253.454	Volume: 262.75
Hydrophobic surface: 299.096	Hydrophilic surface: 223.827

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	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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Parent related molecule:

MMs03806169
PUBCHEM-ZINC06578640