MMsINC Database Search


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MMsINC code: MMs02821145

Type: Neutral
Formula: C₂₁H₂₂FNO₃

SMILES:

Fc1ccc(cc1)\C=C\C(=O)Nc1ccc(cc1)C(OCCCCC)=O

InChI:

InChI=1/C21H22FNO3/c1-2-3-4-15-26-21(25)17-8-12-19(13-9-17)23-20(24)14-7-16-5-10-18(22)11-6-16/h5-14H,2-4,15H2,1H3,(H,23,24)/b14-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4331 kcal/mol

Physical Properties
Molecular Weight: 355.409 g/mol	logS: -6.09682	SlogP: 4.8246	Reactive groups: 0

Topological Properties
Globularity: 0.00884209	Sterimol/B1: 2.53388	Sterimol/B2: 3.17681	Sterimol/B3: 3.52788
Sterimol/B4: 4.43572	Sterimol/L: 24.9317

Surface and Volume Properties
Accessible surface: 669.994	Positive charged surface: 404.385	Negative charged surface: 265.609	Volume: 350
Hydrophobic surface: 564.371	Hydrophilic surface: 105.623

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

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Ions/Tautomers related molecules: no related molecules available.