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MMsINC code: MMs00420221

Type: Ionized
Formula: C₁₆H₁₃N₂O₅-

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)/p-1/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1227 kcal/mol

Physical Properties
Molecular Weight: 313.289 g/mol	logS: -4.05071	SlogP: -0.0834	Reactive groups: 0

Topological Properties
Globularity: 0.0605189	Sterimol/B1: 3.30299	Sterimol/B2: 3.48486	Sterimol/B3: 4.03758
Sterimol/B4: 8.69872	Sterimol/L: 15.4868

Surface and Volume Properties
Accessible surface: 560.465	Positive charged surface: 276.764	Negative charged surface: 283.701	Volume: 280.875
Hydrophobic surface: 395.955	Hydrophilic surface: 164.51

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00420220
ASINEX-ZINC04976592