MMsINC Database Search


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MMsINC code: MMs00919047

Type: Neutral
Formula: C₁₈H₂₆N₂O₄

SMILES:

O1CCCC1C(=O)Nc1ccc(cc1)C(=O)NCCCOC(C)C

InChI:

InChI=1/C18H26N2O4/c1-13(2)23-12-4-10-19-17(21)14-6-8-15(9-7-14)20-18(22)16-5-3-11-24-16/h6-9,13,16H,3-5,10-12H2,1-2H3,(H,19,21)(H,20,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4555 kcal/mol

Physical Properties
Molecular Weight: 334.416 g/mol	logS: -3.42695	SlogP: 2.349	Reactive groups: 0

Topological Properties
Globularity: 0.0168961	Sterimol/B1: 2.22809	Sterimol/B2: 3.99077	Sterimol/B3: 4.23915
Sterimol/B4: 4.52543	Sterimol/L: 22.3008

Surface and Volume Properties
Accessible surface: 657.503	Positive charged surface: 467.419	Negative charged surface: 190.084	Volume: 333.375
Hydrophobic surface: 513.134	Hydrophilic surface: 144.369

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.