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MMsINC code: MMs00427294

Type: Ionized
Formula: C₁₄H₁₃N₂O₆-

SMILES:

O(C)c1ccc(OC)cc1\C=C/1\NC(=O)N(CC(=O)[O-])C\1=O

InChI:

InChI=1/C14H14N2O6/c1-21-9-3-4-11(22-2)8(5-9)6-10-13(19)16(7-12(17)18)14(20)15-10/h3-6H,7H2,1-2H3,(H,15,20)(H,17,18)/p-1/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5206 kcal/mol

Physical Properties
Molecular Weight: 305.266 g/mol	logS: -2.73081	SlogP: -0.6536	Reactive groups: 0

Topological Properties
Globularity: 0.103941	Sterimol/B1: 2.53493	Sterimol/B2: 3.59142	Sterimol/B3: 3.7135
Sterimol/B4: 9.12061	Sterimol/L: 14.2773

Surface and Volume Properties
Accessible surface: 531.924	Positive charged surface: 356.494	Negative charged surface: 175.43	Volume: 264.125
Hydrophobic surface: 330.063	Hydrophilic surface: 201.861

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs00427293
ASINEX-ZINC04998006