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MMsINC code: MMs00427293

Type: Neutral
Formula: C₁₄H₁₄N₂O₆

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)/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4407 kcal/mol

Physical Properties
Molecular Weight: 306.274 g/mol	logS: -2.47036	SlogP: 0.6811	Reactive groups: 0

Topological Properties
Globularity: 0.0610964	Sterimol/B1: 2.48914	Sterimol/B2: 2.6955	Sterimol/B3: 3.6814
Sterimol/B4: 9.09109	Sterimol/L: 13.5393

Surface and Volume Properties
Accessible surface: 523.279	Positive charged surface: 369.709	Negative charged surface: 153.569	Volume: 264.25
Hydrophobic surface: 312.674	Hydrophilic surface: 210.605

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00427294
ASINEX-ZINC04998006