MMsINC Database Search


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

MMsINC code: MMs01668573

Type: Neutral
Formula: C₂₀H₂₂FNO₆

SMILES:

Fc1cc(ccc1OC)C(OCC(=O)c1cc(n(CCC(OC)=O)c1C)C)=O

InChI:

InChI=1/C20H22FNO6/c1-12-9-15(13(2)22(12)8-7-19(24)27-4)17(23)11-28-20(25)14-5-6-18(26-3)16(21)10-14/h5-6,9-10H,7-8,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5337 kcal/mol

Physical Properties
Molecular Weight: 391.395 g/mol	logS: -3.46532	SlogP: 3.12184	Reactive groups: 1

Topological Properties
Globularity: 0.017071	Sterimol/B1: 2.38893	Sterimol/B2: 3.31357	Sterimol/B3: 3.6774
Sterimol/B4: 7.48368	Sterimol/L: 23.1995

Surface and Volume Properties
Accessible surface: 682.71	Positive charged surface: 446.082	Negative charged surface: 236.628	Volume: 363.125
Hydrophobic surface: 558.16	Hydrophilic surface: 124.55

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.