MMsINC Database Search


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

MMsINC code: MMs00410643

Type: Ionized
Formula: C₁₁H₅NO₅-2

SMILES:

O=C1Nc2c(C=C1C(=O)[O-])cccc2C(=O)[O-]

InChI:

InChI=1/C11H7NO5/c13-9-7(11(16)17)4-5-2-1-3-6(10(14)15)8(5)12-9/h1-4H,(H,12,13)(H,14,15)(H,16,17)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6772 kcal/mol

Physical Properties
Molecular Weight: 231.163 g/mol	logS: -2.71092	SlogP: -1.8645	Reactive groups: 0

Topological Properties
Globularity: 0.0161844	Sterimol/B1: 2.62725	Sterimol/B2: 2.8302	Sterimol/B3: 2.87068
Sterimol/B4: 6.60686	Sterimol/L: 11.8285

Surface and Volume Properties
Accessible surface: 385.026	Positive charged surface: 146.952	Negative charged surface: 238.074	Volume: 185.625
Hydrophobic surface: 153.838	Hydrophilic surface: 231.188

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

MMs00410642
ASINEX-ZINC04945631