MMsINC Database Search


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MMsINC code: MMs02842689

Type: Neutral
Formula: C₁₃H₂₆N₂O₄

SMILES:

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

InChI:

InChI=1/C13H26N2O4/c1-5-13(6-2,9-14-11(16)18-7-3)10-15-12(17)19-8-4/h5-10H2,1-4H3,(H,14,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.26252 kcal/mol

Physical Properties
Molecular Weight: 274.361 g/mol	logS: -2.37949	SlogP: 2.285	Reactive groups: 0

Topological Properties
Globularity: 0.0551217	Sterimol/B1: 2.37455	Sterimol/B2: 2.99781	Sterimol/B3: 3.55788
Sterimol/B4: 7.3724	Sterimol/L: 19.253

Surface and Volume Properties
Accessible surface: 561.266	Positive charged surface: 402.562	Negative charged surface: 158.704	Volume: 282.625
Hydrophobic surface: 372.688	Hydrophilic surface: 188.578

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