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MMsINC code: MMs01733614

Type: Ionized
Formula: C₁₄H₁₁NO₄-2

SMILES:

O=C([O-])c1cc2c(cc1NCCC(=O)[O-])cccc2

InChI:

InChI=1/C14H13NO4/c16-13(17)5-6-15-12-8-10-4-2-1-3-9(10)7-11(12)14(18)19/h1-4,7-8,15H,5-6H2,(H,16,17)(H,18,19)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8706 kcal/mol

Physical Properties
Molecular Weight: 257.245 g/mol	logS: -3.42728	SlogP: -0.2448	Reactive groups: 0

Topological Properties
Globularity: 0.00987651	Sterimol/B1: 2.37068	Sterimol/B2: 2.37425	Sterimol/B3: 3.63036
Sterimol/B4: 6.69476	Sterimol/L: 15.2167

Surface and Volume Properties
Accessible surface: 467.388	Positive charged surface: 218.254	Negative charged surface: 238.063	Volume: 234.375
Hydrophobic surface: 284.799	Hydrophilic surface: 182.589

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

search links for this molecule:

Parent related molecule:

MMs01733613
IBS-ZINC00244567