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MMsINC code: MMs00437462

Type: Neutral
Formula: C₁₆H₁₆N₂O₆

SMILES:

O(C)c1cc(cc(CC=C)c1O)\C=C/1\NC(=O)N(CC(O)=O)C\1=O

InChI:

InChI=1/C16H16N2O6/c1-3-4-10-5-9(7-12(24-2)14(10)21)6-11-15(22)18(8-13(19)20)16(23)17-11/h3,5-7,21H,1,4,8H2,2H3,(H,17,23)(H,19,20)/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4535 kcal/mol

Physical Properties
Molecular Weight: 332.312 g/mol	logS: -3.21619	SlogP: 1.10657	Reactive groups: 0

Topological Properties
Globularity: 0.0992726	Sterimol/B1: 2.07942	Sterimol/B2: 3.04354	Sterimol/B3: 4.20242
Sterimol/B4: 8.87137	Sterimol/L: 14.4812

Surface and Volume Properties
Accessible surface: 564.467	Positive charged surface: 372.884	Negative charged surface: 191.583	Volume: 294.875
Hydrophobic surface: 280.611	Hydrophilic surface: 283.856

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

MMs00437463
ASINEX-ZINC05018817