MMsINC Database Search


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MMsINC code: MMs01557636

Type: Neutral
Formula: C₂₂H₂₄FNO₃

SMILES:

Fc1ccc(cc1)C(=O)c1ccc(OC(C(=O)NC2CCCCC2)C)cc1

InChI:

InChI=1/C22H24FNO3/c1-15(22(26)24-19-5-3-2-4-6-19)27-20-13-9-17(10-14-20)21(25)16-7-11-18(23)12-8-16/h7-15,19H,2-6H2,1H3,(H,24,26)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.8 kcal/mol

Physical Properties
Molecular Weight: 369.436 g/mol	logS: -5.77397	SlogP: 4.2729	Reactive groups: 0

Topological Properties
Globularity: 0.0372876	Sterimol/B1: 1.969	Sterimol/B2: 3.91339	Sterimol/B3: 4.53754
Sterimol/B4: 5.937	Sterimol/L: 21.0909

Surface and Volume Properties
Accessible surface: 656.054	Positive charged surface: 398.043	Negative charged surface: 258.011	Volume: 356.25
Hydrophobic surface: 558.89	Hydrophilic surface: 97.164

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.