MMsINC Database Search


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

MMsINC code: MMs01570816

Type: Neutral
Formula: C₁₆H₁₄FNO₆

SMILES:

Fc1cc(OCC(=O)c2ccc(OC)cc2OC)c([N+](=O)[O-])cc1

InChI:

InChI=1/C16H14FNO6/c1-22-11-4-5-12(15(8-11)23-2)14(19)9-24-16-7-10(17)3-6-13(16)18(20)21/h3-8H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.016 kcal/mol

Physical Properties
Molecular Weight: 335.287 g/mol	logS: -4.72048	SlogP: 3.0128	Reactive groups: 0

Topological Properties
Globularity: 0.00758641	Sterimol/B1: 2.37213	Sterimol/B2: 2.37486	Sterimol/B3: 2.37978
Sterimol/B4: 8.51628	Sterimol/L: 16.26

Surface and Volume Properties
Accessible surface: 563.668	Positive charged surface: 338.906	Negative charged surface: 224.762	Volume: 287.875
Hydrophobic surface: 445.749	Hydrophilic surface: 117.919

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.