MMsINC Database Search


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

MMsINC code: MMs03480094

Type: Neutral
Formula: C₁₁H₆FNO₅

SMILES:

Fc1ccc(cc1[N+](=O)[O-])-c1oc(cc1)C(O)=O

InChI:

InChI=1/C11H6FNO5/c12-7-2-1-6(5-8(7)13(16)17)9-3-4-10(18-9)11(14)15/h1-5H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.131 kcal/mol

Physical Properties
Molecular Weight: 251.169 g/mol	logS: -4.58624	SlogP: 2.6921	Reactive groups: 0

Topological Properties
Globularity: 2.79924e-07	Sterimol/B1: 2.09728	Sterimol/B2: 2.09793	Sterimol/B3: 2.56726
Sterimol/B4: 6.63737	Sterimol/L: 13.3407

Surface and Volume Properties
Accessible surface: 422.762	Positive charged surface: 177.682	Negative charged surface: 245.08	Volume: 196.375
Hydrophobic surface: 233.609	Hydrophilic surface: 189.153

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

Ions/Tautomers related molecules

MMs03480095
PUBCHEM-ZINC05996118