MMsINC Database Search


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

MMsINC code: MMs01681424

Type: Neutral
Formula: C₁₃H₈FNO₅

SMILES:

Fc1ccc(Oc2ccc(cc2[N+](=O)[O-])C(O)=O)cc1

InChI:

InChI=1/C13H8FNO5/c14-9-2-4-10(5-3-9)20-12-6-1-8(13(16)17)7-11(12)15(18)19/h1-7H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4094 kcal/mol

Physical Properties
Molecular Weight: 277.207 g/mol	logS: -4.2222	SlogP: 3.2244	Reactive groups: 0

Topological Properties
Globularity: 0.0778653	Sterimol/B1: 2.34307	Sterimol/B2: 4.17328	Sterimol/B3: 4.52163
Sterimol/B4: 5.57829	Sterimol/L: 13.7556

Surface and Volume Properties
Accessible surface: 460.568	Positive charged surface: 203.348	Negative charged surface: 257.22	Volume: 225.5
Hydrophobic surface: 283.88	Hydrophilic surface: 176.688

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

MMs01681425
ENAMINE-ZINC06590267