MMsINC Database Search


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MMsINC code: MMs02496267

Type: Neutral
Formula: C₁₆H₂₀N₂O₄

SMILES:

O=C1N(CC(=O)NC1CCC(OCC)=O)Cc1ccccc1

InChI:

InChI=1/C16H20N2O4/c1-2-22-15(20)9-8-13-16(21)18(11-14(19)17-13)10-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3,(H,17,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2213 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -2.5655	SlogP: 1.1233	Reactive groups: 1

Topological Properties
Globularity: 0.0751921	Sterimol/B1: 3.57119	Sterimol/B2: 4.32558	Sterimol/B3: 4.53047
Sterimol/B4: 5.51857	Sterimol/L: 16.4952

Surface and Volume Properties
Accessible surface: 567.306	Positive charged surface: 374.204	Negative charged surface: 193.102	Volume: 289.875
Hydrophobic surface: 403.41	Hydrophilic surface: 163.896

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.