MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00693034

Type: Ionized
Formula: C₁₃H₁₀N₂O₅-2

SMILES:

Oc1c2nc(N(CC(=O)[O-])CC(=O)[O-])ccc2ccc1

InChI:

InChI=1/C13H12N2O5/c16-9-3-1-2-8-4-5-10(14-13(8)9)15(6-11(17)18)7-12(19)20/h1-5,16H,6-7H2,(H,17,18)(H,19,20)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8488 kcal/mol

Physical Properties
Molecular Weight: 274.232 g/mol	logS: -2.36272	SlogP: -1.7534	Reactive groups: 0

Topological Properties
Globularity: 0.0473643	Sterimol/B1: 3.11086	Sterimol/B2: 3.51645	Sterimol/B3: 4.23506
Sterimol/B4: 5.26126	Sterimol/L: 13.3468

Surface and Volume Properties
Accessible surface: 443.788	Positive charged surface: 219.229	Negative charged surface: 219.151	Volume: 232.375
Hydrophobic surface: 256.294	Hydrophilic surface: 187.494

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00693033
CHEMBRIDGE-ZINC01233325