MMsINC Database Search


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

MMsINC code: MMs00005559

Type: Ionized
Formula: C₈H₆NO₄-

SMILES:

O=C([O-])c1c(cccc1[N+](=O)[O-])C

InChI:

InChI=1/C8H7NO4/c1-5-3-2-4-6(9(12)13)7(5)8(10)11/h2-4H,1H3,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8786 kcal/mol

Physical Properties
Molecular Weight: 180.139 g/mol	logS: -2.87888	SlogP: 0.26672	Reactive groups: 0

Topological Properties
Globularity: 0.0693525	Sterimol/B1: 2.70872	Sterimol/B2: 2.96267	Sterimol/B3: 4.12982
Sterimol/B4: 5.12725	Sterimol/L: 9.87661

Surface and Volume Properties
Accessible surface: 336.376	Positive charged surface: 120.62	Negative charged surface: 215.755	Volume: 151.5
Hydrophobic surface: 190.858	Hydrophilic surface: 145.518

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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:

MMs00005558
ACROSORGANICS-ZINC00157093