MMsINC Database Search


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

MMsINC code: MMs00810552

Type: Tautomer
Formula: C₂₂H₂₂FNO₄

SMILES:

Fc1ccc(cc1)C1N(CCCC)C(=O)C(=O)C1C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C22H22FNO4/c1-3-4-13-24-19(14-5-9-16(23)10-6-14)18(21(26)22(24)27)20(25)15-7-11-17(28-2)12-8-15/h5-12,18-19H,3-4,13H2,1-2H3/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5584 kcal/mol

Physical Properties
Molecular Weight: 383.419 g/mol	logS: -5.1505	SlogP: 3.6814	Reactive groups: 0

Topological Properties
Globularity: 0.131542	Sterimol/B1: 3.62842	Sterimol/B2: 3.67886	Sterimol/B3: 4.34638
Sterimol/B4: 7.67942	Sterimol/L: 16.6226

Surface and Volume Properties
Accessible surface: 598.492	Positive charged surface: 382.43	Negative charged surface: 216.062	Volume: 359.125
Hydrophobic surface: 465.537	Hydrophilic surface: 132.955

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

Parent related molecule:

MMs00810551
CHEMBRIDGE-ZINC04907067