MMsINC Database Search


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MMsINC code: MMs00346130

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O1CCCOC12c1cc(ccc1N(Cc1ccc(OC)cc1)C2=O)C

InChI:

InChI=1/C20H21NO4/c1-14-4-9-18-17(12-14)20(24-10-3-11-25-20)19(22)21(18)13-15-5-7-16(23-2)8-6-15/h4-9,12H,3,10-11,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9045 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -4.58743	SlogP: 3.71802	Reactive groups: 0

Topological Properties
Globularity: 0.144057	Sterimol/B1: 2.28353	Sterimol/B2: 3.24172	Sterimol/B3: 5.06777
Sterimol/B4: 9.81483	Sterimol/L: 14.7245

Surface and Volume Properties
Accessible surface: 580.065	Positive charged surface: 410.255	Negative charged surface: 169.81	Volume: 327
Hydrophobic surface: 529.97	Hydrophilic surface: 50.095

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.