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MMsINC code: MMs01779343

Type: Ionized
Formula: C₁₃H₁₁N₂O₄-

SMILES:

O=C([O-])C1[NH2+]C(c2[nH]c3c(c2C1)cccc3)C(=O)[O-]

InChI:

InChI=1/C13H12N2O4/c16-12(17)9-5-7-6-3-1-2-4-8(6)14-10(7)11(15-9)13(18)19/h1-4,9,11,14-15H,5H2,(H,16,17)(H,18,19)/p-1/t9-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4177 kcal/mol

Physical Properties
Molecular Weight: 259.241 g/mol	logS: -2.24026	SlogP: -2.70763	Reactive groups: 0

Topological Properties
Globularity: 0.0480377	Sterimol/B1: 2.89881	Sterimol/B2: 3.0909	Sterimol/B3: 3.67245
Sterimol/B4: 6.75804	Sterimol/L: 12.8051

Surface and Volume Properties
Accessible surface: 432.232	Positive charged surface: 218.287	Negative charged surface: 207.891	Volume: 222.5
Hydrophobic surface: 236.715	Hydrophilic surface: 195.517

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 1
Chiral centers: 2

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:

MMs01779342
IBS-ZINC01871561