MMsINC Database Search


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MMsINC code: MMs00534581

Type: Neutral
Formula: C₁₉H₂₂FNO₃

SMILES:

Fc1ccc(OCCNC(=O)c2ccc(OCCCC)cc2)cc1

InChI:

InChI=1/C19H22FNO3/c1-2-3-13-23-17-8-4-15(5-9-17)19(22)21-12-14-24-18-10-6-16(20)7-11-18/h4-11H,2-3,12-14H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3874 kcal/mol

Physical Properties
Molecular Weight: 331.387 g/mol	logS: -4.76529	SlogP: 3.8134	Reactive groups: 0

Topological Properties
Globularity: 0.0288119	Sterimol/B1: 3.08094	Sterimol/B2: 3.44497	Sterimol/B3: 3.91392
Sterimol/B4: 8.10846	Sterimol/L: 18.6126

Surface and Volume Properties
Accessible surface: 650.156	Positive charged surface: 408.679	Negative charged surface: 241.477	Volume: 324.375
Hydrophobic surface: 575.366	Hydrophilic surface: 74.79

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.