MMsINC Database Search


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

MMsINC code: MMs01085190

Type: Ionized
Formula: C₉H₆NO₆-

SMILES:

O(C(=O)C)c1ccc([N+](=O)[O-])cc1C(=O)[O-]

InChI:

InChI=1/C9H7NO6/c1-5(11)16-8-3-2-6(10(14)15)4-7(8)9(12)13/h2-4H,1H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5562 kcal/mol

Physical Properties
Molecular Weight: 224.148 g/mol	logS: -2.75848	SlogP: -0.1164	Reactive groups: 0

Topological Properties
Globularity: 0.0373689	Sterimol/B1: 2.59975	Sterimol/B2: 3.23251	Sterimol/B3: 3.52158
Sterimol/B4: 5.52241	Sterimol/L: 12.2779

Surface and Volume Properties
Accessible surface: 388.028	Positive charged surface: 150.666	Negative charged surface: 237.362	Volume: 179.375
Hydrophobic surface: 189.2	Hydrophilic surface: 198.828

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01085189
CHEMSTAR-ZINC03163861