MMsINC Database Search


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MMsINC code: MMs02320294

Type: Neutral
Formula: C₁₉H₂₂FNO₂

SMILES:

Fc1cc2Cc3cc(N(CC(O)C)CC(O)C)ccc3-c2cc1

InChI:

InChI=1/C19H22FNO2/c1-12(22)10-21(11-13(2)23)17-4-6-19-15(9-17)7-14-8-16(20)3-5-18(14)19/h3-6,8-9,12-13,22-23H,7,10-11H2,1-2H3/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.951 kcal/mol

Physical Properties
Molecular Weight: 315.388 g/mol	logS: -4.75387	SlogP: 2.96487	Reactive groups: 0

Topological Properties
Globularity: 0.057107	Sterimol/B1: 2.12277	Sterimol/B2: 3.23903	Sterimol/B3: 4.05645
Sterimol/B4: 8.81837	Sterimol/L: 15.6807

Surface and Volume Properties
Accessible surface: 566.874	Positive charged surface: 355.606	Negative charged surface: 200.558	Volume: 314.5
Hydrophobic surface: 440.241	Hydrophilic surface: 126.633

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.