MMsINC Database Search


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MMsINC code: MMs02830727

Type: Neutral
Formula: C₂₂H₂₄FNO₃

SMILES:

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

InChI:

InChI=1/C22H24FNO3/c1-2-3-4-5-16-27-22(26)18-9-13-20(14-10-18)24-21(25)15-8-17-6-11-19(23)12-7-17/h6-15H,2-5,16H2,1H3,(H,24,25)/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4102 kcal/mol

Physical Properties
Molecular Weight: 369.436 g/mol	logS: -6.61204	SlogP: 5.2147	Reactive groups: 0

Topological Properties
Globularity: 0.00874809	Sterimol/B1: 2.4644	Sterimol/B2: 2.84763	Sterimol/B3: 3.24666
Sterimol/B4: 5.37558	Sterimol/L: 26.2344

Surface and Volume Properties
Accessible surface: 715.752	Positive charged surface: 431.011	Negative charged surface: 284.741	Volume: 367.625
Hydrophobic surface: 607.178	Hydrophilic surface: 108.574

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.