MMsINC Database Search


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

MMsINC code: MMs02890767

Type: Neutral
Formula: C₁₆H₁₂FNO₄

SMILES:

Fc1cc2c(Oc3nc(C)c(cc3C2=O)C(OCC)=O)cc1

InChI:

InChI=1/C16H12FNO4/c1-3-21-16(20)10-7-12-14(19)11-6-9(17)4-5-13(11)22-15(12)18-8(10)2/h4-7H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0443 kcal/mol

Physical Properties
Molecular Weight: 301.273 g/mol	logS: -4.37707	SlogP: 3.04252	Reactive groups: 0

Topological Properties
Globularity: 0.0127608	Sterimol/B1: 2.09946	Sterimol/B2: 2.37681	Sterimol/B3: 2.6104
Sterimol/B4: 7.80987	Sterimol/L: 16.1374

Surface and Volume Properties
Accessible surface: 513.762	Positive charged surface: 306.794	Negative charged surface: 206.968	Volume: 262.125
Hydrophobic surface: 401.682	Hydrophilic surface: 112.08

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.