MMsINC Database Search


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MMsINC code: MMs00633435

Type: Neutral
Formula: C₁₆H₂₂N₂O₄

SMILES:

O1C(CN(CC1C)C(=O)Nc1ccc(cc1)C(OCC)=O)C

InChI:

InChI=1/C16H22N2O4/c1-4-21-15(19)13-5-7-14(8-6-13)17-16(20)18-9-11(2)22-12(3)10-18/h5-8,11-12H,4,9-10H2,1-3H3,(H,17,20)/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1993 kcal/mol

Physical Properties
Molecular Weight: 306.362 g/mol	logS: -2.97704	SlogP: 2.5044	Reactive groups: 0

Topological Properties
Globularity: 0.0236345	Sterimol/B1: 2.83344	Sterimol/B2: 3.20782	Sterimol/B3: 3.47589
Sterimol/B4: 6.14651	Sterimol/L: 17.9754

Surface and Volume Properties
Accessible surface: 592.469	Positive charged surface: 413.211	Negative charged surface: 179.259	Volume: 297
Hydrophobic surface: 442.748	Hydrophilic surface: 149.721

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