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MMsINC code: MMs00420220

Type: Neutral
Formula: C₁₆H₁₄N₂O₅

SMILES:

o1cccc1\C=C(\NC(=O)c1ccccc1)/C(=O)NCC(O)=O

InChI:

InChI=1/C16H14N2O5/c19-14(20)10-17-16(22)13(9-12-7-4-8-23-12)18-15(21)11-5-2-1-3-6-11/h1-9H,10H2,(H,17,22)(H,18,21)(H,19,20)/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4697 kcal/mol

Physical Properties
Molecular Weight: 314.297 g/mol	logS: -3.79026	SlogP: 1.2513	Reactive groups: 0

Topological Properties
Globularity: 0.0489084	Sterimol/B1: 2.70254	Sterimol/B2: 3.20521	Sterimol/B3: 3.48803
Sterimol/B4: 8.61492	Sterimol/L: 16.612

Surface and Volume Properties
Accessible surface: 556.33	Positive charged surface: 301.063	Negative charged surface: 255.267	Volume: 283.25
Hydrophobic surface: 381.169	Hydrophilic surface: 175.161

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs00420221
ASINEX-ZINC04976592