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MMsINC code: MMs00258276

Type: Neutral
Formula: C₁₅H₁₆N₂O₆

SMILES:

O1c2cc(ccc2OC1)\C=C(/NC(=O)C)\C(=O)NCCC(O)=O

InChI:

InChI=1/C15H16N2O6/c1-9(18)17-11(15(21)16-5-4-14(19)20)6-10-2-3-12-13(7-10)23-8-22-12/h2-3,6-7H,4-5,8H2,1H3,(H,16,21)(H,17,18)(H,19,20)/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5801 kcal/mol

Physical Properties
Molecular Weight: 320.301 g/mol	logS: -2.11517	SlogP: 0.4832	Reactive groups: 0

Topological Properties
Globularity: 0.148993	Sterimol/B1: 2.96464	Sterimol/B2: 3.54362	Sterimol/B3: 4.47173
Sterimol/B4: 8.62584	Sterimol/L: 14.2817

Surface and Volume Properties
Accessible surface: 547.616	Positive charged surface: 350.963	Negative charged surface: 196.653	Volume: 280.875
Hydrophobic surface: 322.448	Hydrophilic surface: 225.168

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

MMs00258277
ASINEX-ZINC01811703