MMsINC Database Search


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

MMsINC code: MMs00051129

Type: Ionized
Formula: C₈H₅FNO₄-

SMILES:

Fc1cc(ccc1[N+](=O)[O-])CC(=O)[O-]

InChI:

InChI=1/C8H6FNO4/c9-6-3-5(4-8(11)12)1-2-7(6)10(13)14/h1-3H,4H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0881 kcal/mol

Physical Properties
Molecular Weight: 198.129 g/mol	logS: -2.76141	SlogP: 0.02627	Reactive groups: 0

Topological Properties
Globularity: 0.0784173	Sterimol/B1: 2.37955	Sterimol/B2: 2.48935	Sterimol/B3: 3.52132
Sterimol/B4: 5.03185	Sterimol/L: 10.9829

Surface and Volume Properties
Accessible surface: 350.271	Positive charged surface: 121.876	Negative charged surface: 228.395	Volume: 154.25
Hydrophobic surface: 183.783	Hydrophilic surface: 166.488

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:

MMs00051128
APOLLO-ZINC02243162