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MMsINC code: MMs03443571

Type: Ionized
Formula: C₁₄H₁₄N₂O₆-2

SMILES:

O=C(NC(C(=O)[O-])C)c1cc(ccc1)C(=O)NC(C(=O)[O-])C

InChI:

InChI=1/C14H16N2O6/c1-7(13(19)20)15-11(17)9-4-3-5-10(6-9)12(18)16-8(2)14(21)22/h3-8H,1-2H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/p-2/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2729 kcal/mol

Physical Properties
Molecular Weight: 306.274 g/mol	logS: -2.84414	SlogP: -2.577	Reactive groups: 0

Topological Properties
Globularity: 0.0436388	Sterimol/B1: 2.10878	Sterimol/B2: 2.80262	Sterimol/B3: 4.35684
Sterimol/B4: 5.55705	Sterimol/L: 17.823

Surface and Volume Properties
Accessible surface: 534.742	Positive charged surface: 262.343	Negative charged surface: 272.399	Volume: 269.75
Hydrophobic surface: 260.681	Hydrophilic surface: 274.061

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 4	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

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Parent related molecule:

MMs03443570
PUBCHEM-ZINC05919411