MMsINC Database Search


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MMsINC code: MMs01436030

Type: Neutral
Formula: C₁₇H₂₄N₂O₅

SMILES:

O(CC)c1ccccc1C(=O)NCC(OCC(=O)NCC(C)C)=O

InChI:

InChI=1/C17H24N2O5/c1-4-23-14-8-6-5-7-13(14)17(22)19-10-16(21)24-11-15(20)18-9-12(2)3/h5-8,12H,4,9-11H2,1-3H3,(H,18,20)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9468 kcal/mol

Physical Properties
Molecular Weight: 336.388 g/mol	logS: -3.22009	SlogP: 1.1305	Reactive groups: 1

Topological Properties
Globularity: 0.0108652	Sterimol/B1: 1.969	Sterimol/B2: 2.94866	Sterimol/B3: 3.1758
Sterimol/B4: 8.57964	Sterimol/L: 21.1817

Surface and Volume Properties
Accessible surface: 657.881	Positive charged surface: 450.226	Negative charged surface: 207.655	Volume: 330.125
Hydrophobic surface: 460.512	Hydrophilic surface: 197.369

Pharmacophoric Properties
Hydrogen bond donors: 2	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.