MMsINC Database Search


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MMsINC code: MMs00566436

Type: Tautomer
Formula: C₂₀H₂₆FNO₃

SMILES:

Fc1ccc(cc1)C1N(CC(CCCC)CC)C(=O)C(O)=C1C(=O)C

InChI:

InChI=1/C20H26FNO3/c1-4-6-7-14(5-2)12-22-18(15-8-10-16(21)11-9-15)17(13(3)23)19(24)20(22)25/h8-11,14,18,24H,4-7,12H2,1-3H3/t14-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8897 kcal/mol

Physical Properties
Molecular Weight: 347.43 g/mol	logS: -5.18867	SlogP: 4.422	Reactive groups: 1

Topological Properties
Globularity: 0.158808	Sterimol/B1: 2.98737	Sterimol/B2: 4.72099	Sterimol/B3: 5.39541
Sterimol/B4: 7.05363	Sterimol/L: 15.4803

Surface and Volume Properties
Accessible surface: 599.239	Positive charged surface: 377.225	Negative charged surface: 222.014	Volume: 344.625
Hydrophobic surface: 447.947	Hydrophilic surface: 151.292

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00566435
CHEMBLOCK-ZINC04626424