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MMsINC code: MMs00437422

Type: Neutral
Formula: C₁₄H₁₄N₂O₆

SMILES:

O(CC)c1cc(ccc1O)\C=C/1\NC(=O)N(CC(O)=O)C\1=O

InChI:

InChI=1/C14H14N2O6/c1-2-22-11-6-8(3-4-10(11)17)5-9-13(20)16(7-12(18)19)14(21)15-9/h3-6,17H,2,7H2,1H3,(H,15,21)(H,18,19)/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9654 kcal/mol

Physical Properties
Molecular Weight: 306.274 g/mol	logS: -2.38524	SlogP: 0.7682	Reactive groups: 0

Topological Properties
Globularity: 0.0500765	Sterimol/B1: 2.70017	Sterimol/B2: 3.70645	Sterimol/B3: 3.83804
Sterimol/B4: 5.62063	Sterimol/L: 16.0713

Surface and Volume Properties
Accessible surface: 528.013	Positive charged surface: 338.576	Negative charged surface: 189.436	Volume: 263.75
Hydrophobic surface: 256.025	Hydrophilic surface: 271.988

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00437423
ASINEX-ZINC05018741