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MMsINC code: MMs01730099

Type: Ionized
Formula: C₁₁H₉NO₅-2

SMILES:

O=C([O-])c1ccccc1N(C(=O)C)CC(=O)[O-]

InChI:

InChI=1/C11H11NO5/c1-7(13)12(6-10(14)15)9-5-3-2-4-8(9)11(16)17/h2-5H,6H2,1H3,(H,14,15)(H,16,17)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7524 kcal/mol

Physical Properties
Molecular Weight: 235.195 g/mol	logS: -1.97448	SlogP: -1.8471	Reactive groups: 0

Topological Properties
Globularity: 0.480059	Sterimol/B1: 2.29912	Sterimol/B2: 2.35275	Sterimol/B3: 6.29637
Sterimol/B4: 6.46436	Sterimol/L: 10.5409

Surface and Volume Properties
Accessible surface: 407.414	Positive charged surface: 180.859	Negative charged surface: 226.555	Volume: 206
Hydrophobic surface: 222.126	Hydrophilic surface: 185.288

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs01730098
IBS-ZINC00111410