MMsINC Database Search


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

MMsINC code: MMs03113533

Type: Neutral
Formula: C₂₂H₂₁FO₃

SMILES:

Fc1cc2c(oc(C(=O)\C=C\c3ccc(OCCCC)cc3)c2C)cc1

InChI:

InChI=1/C22H21FO3/c1-3-4-13-25-18-9-5-16(6-10-18)7-11-20(24)22-15(2)19-14-17(23)8-12-21(19)26-22/h5-12,14H,3-4,13H2,1-2H3/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.604 kcal/mol

Physical Properties
Molecular Weight: 352.405 g/mol	logS: -7.11179	SlogP: 5.95532	Reactive groups: 1

Topological Properties
Globularity: 0.00555712	Sterimol/B1: 2.37534	Sterimol/B2: 2.51252	Sterimol/B3: 4.09893
Sterimol/B4: 7.46132	Sterimol/L: 20.7489

Surface and Volume Properties
Accessible surface: 664.338	Positive charged surface: 388.07	Negative charged surface: 270.306	Volume: 345.75
Hydrophobic surface: 600.769	Hydrophilic surface: 63.569

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.