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MMsINC code: MMs01301548

Type: Ionized
Formula: C₁₃H₁₁N₂O₅-

SMILES:

O=C/1Nc2c(cccc2)\C\1=C(/O)\C(=O)NC(C(=O)[O-])C

InChI:

InChI=1/C13H12N2O5/c1-6(13(19)20)14-12(18)10(16)9-7-4-2-3-5-8(7)15-11(9)17/h2-6,16H,1H3,(H,14,18)(H,15,17)(H,19,20)/p-1/b10-9-/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7117 kcal/mol

Physical Properties
Molecular Weight: 275.24 g/mol	logS: -2.65493	SlogP: -0.8376	Reactive groups: 0

Topological Properties
Globularity: 0.0840422	Sterimol/B1: 3.73751	Sterimol/B2: 4.02194	Sterimol/B3: 4.92814
Sterimol/B4: 5.03103	Sterimol/L: 12.7443

Surface and Volume Properties
Accessible surface: 459.337	Positive charged surface: 228.784	Negative charged surface: 230.553	Volume: 235.625
Hydrophobic surface: 215.829	Hydrophilic surface: 243.508

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs01301542
ENAMINE-ZINC03191982