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MMsINC code: MMs00427287

Type: Neutral
Formula: C₁₆H₁₈N₂O₆

SMILES:

O(C(C)C)c1ccc(cc1OC)\C=C/1\NC(=O)N(CC(O)=O)C\1=O

InChI:

InChI=1/C16H18N2O6/c1-9(2)24-12-5-4-10(7-13(12)23-3)6-11-15(21)18(8-14(19)20)16(22)17-11/h4-7,9H,8H2,1-3H3,(H,17,22)(H,19,20)/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3168 kcal/mol

Physical Properties
Molecular Weight: 334.328 g/mol	logS: -3.12478	SlogP: 1.4597	Reactive groups: 0

Topological Properties
Globularity: 0.0547257	Sterimol/B1: 2.44125	Sterimol/B2: 2.60665	Sterimol/B3: 3.83054
Sterimol/B4: 8.32668	Sterimol/L: 14.7871

Surface and Volume Properties
Accessible surface: 578.331	Positive charged surface: 393.407	Negative charged surface: 184.924	Volume: 299
Hydrophobic surface: 329.855	Hydrophilic surface: 248.476

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

MMs00427288
ASINEX-ZINC04998003