MMsINC Database Search


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MMsINC code: MMs01378853

Type: Neutral
Formula: C₁₈H₂₀FNO₃

SMILES:

Fc1cc(C)c(NC(=O)CCOc2ccc(OCC)cc2)cc1

InChI:

InChI=1/C18H20FNO3/c1-3-22-15-5-7-16(8-6-15)23-11-10-18(21)20-17-9-4-14(19)12-13(17)2/h4-9,12H,3,10-11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1158 kcal/mol

Physical Properties
Molecular Weight: 317.36 g/mol	logS: -4.14665	SlogP: 3.94042	Reactive groups: 0

Topological Properties
Globularity: 0.0133284	Sterimol/B1: 2.62958	Sterimol/B2: 3.09504	Sterimol/B3: 3.52363
Sterimol/B4: 6.3442	Sterimol/L: 19.3988

Surface and Volume Properties
Accessible surface: 606.615	Positive charged surface: 377.328	Negative charged surface: 229.286	Volume: 306.125
Hydrophobic surface: 537.542	Hydrophilic surface: 69.073

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.