MMsINC Database Search


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

MMsINC code: MMs00831844

Type: Ionized
Formula: C₁₇H₉NO₅-2

SMILES:

Oc1ccc(cc1)-c1c(c2c(nc1C(=O)[O-])cccc2)C(=O)[O-]

InChI:

InChI=1/C17H11NO5/c19-10-7-5-9(6-8-10)13-14(16(20)21)11-3-1-2-4-12(11)18-15(13)17(22)23/h1-8,19H,(H,20,21)(H,22,23)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.506 kcal/mol

Physical Properties
Molecular Weight: 307.261 g/mol	logS: -4.65047	SlogP: 0.3344	Reactive groups: 0

Topological Properties
Globularity: 0.075556	Sterimol/B1: 3.36492	Sterimol/B2: 3.48326	Sterimol/B3: 3.54006
Sterimol/B4: 6.48466	Sterimol/L: 14.9499

Surface and Volume Properties
Accessible surface: 489.234	Positive charged surface: 210.887	Negative charged surface: 272.79	Volume: 266
Hydrophobic surface: 278.496	Hydrophilic surface: 210.738

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:

MMs00831843
CHEMDIV-ZINC00089200