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MMsINC code: MMs01294952

Type: Ionized
Formula: C₁₄H₁₂N₂O₇-2

SMILES:

O(CC)C(=O)/C(=N\Nc1cc(cc(c1)C(=O)[O-])C(=O)[O-])/C(=O)C

InChI:

InChI=1/C14H14N2O7/c1-3-23-14(22)11(7(2)17)16-15-10-5-8(12(18)19)4-9(6-10)13(20)21/h4-6,15H,3H2,1-2H3,(H,18,19)(H,20,21)/p-2/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9693 kcal/mol

Physical Properties
Molecular Weight: 320.257 g/mol	logS: -3.0716	SlogP: -1.6664	Reactive groups: 0

Topological Properties
Globularity: 0.0639796	Sterimol/B1: 2.56713	Sterimol/B2: 3.37899	Sterimol/B3: 4.14584
Sterimol/B4: 8.31734	Sterimol/L: 15.3049

Surface and Volume Properties
Accessible surface: 556.681	Positive charged surface: 259.404	Negative charged surface: 297.278	Volume: 273.875
Hydrophobic surface: 259.116	Hydrophilic surface: 297.565

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01294951
ENAMINE-ZINC03173256