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MMsINC code: MMs01894939

Type: Ionized
Formula: C₁₃H₉N₂O₅-

SMILES:

O=C\1N(C)C(=O)NC(=O)/C/1=C\c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C13H10N2O5/c1-15-11(17)9(10(16)14-13(15)20)6-7-2-4-8(5-3-7)12(18)19/h2-6H,1H3,(H,18,19)(H,14,16,20)/p-1/b9-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.41333 kcal/mol

Physical Properties
Molecular Weight: 273.224 g/mol	logS: -2.93496	SlogP: -0.8583	Reactive groups: 0

Topological Properties
Globularity: 0.0616666	Sterimol/B1: 2.13202	Sterimol/B2: 2.53316	Sterimol/B3: 3.77723
Sterimol/B4: 7.04296	Sterimol/L: 14.8068

Surface and Volume Properties
Accessible surface: 464.439	Positive charged surface: 250.308	Negative charged surface: 214.131	Volume: 232.5
Hydrophobic surface: 229.217	Hydrophilic surface: 235.222

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01894938
IBS-ZINC04809041