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MMsINC code: MMs00437458

Type: Neutral
Formula: C₁₆H₁₈N₂O₆

SMILES:

O(CC)c1cc(ccc1OCC)\C=C/1\NC(=O)N(CC(O)=O)C\1=O

InChI:

InChI=1/C16H18N2O6/c1-3-23-12-6-5-10(8-13(12)24-4-2)7-11-15(21)18(9-14(19)20)16(22)17-11/h5-8H,3-4,9H2,1-2H3,(H,17,22)(H,19,20)/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1194 kcal/mol

Physical Properties
Molecular Weight: 334.328 g/mol	logS: -3.12478	SlogP: 1.4613	Reactive groups: 0

Topological Properties
Globularity: 0.0488188	Sterimol/B1: 2.54183	Sterimol/B2: 3.06866	Sterimol/B3: 3.47815
Sterimol/B4: 9.20554	Sterimol/L: 15.3067

Surface and Volume Properties
Accessible surface: 593.388	Positive charged surface: 399.868	Negative charged surface: 193.52	Volume: 302
Hydrophobic surface: 340.364	Hydrophilic surface: 253.024

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

MMs00437459
ASINEX-ZINC05018805