MMsINC Database Search


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MMsINC code: MMs02476610

Type: Neutral
Formula: C₁₇H₂₃NO₈

SMILES:

O1CCOCCOCCOCCOCCOC(=O)c2nc(ccc2)C1=O

InChI:

InChI=1/C17H23NO8/c19-16-14-2-1-3-15(18-14)17(20)26-13-11-24-9-7-22-5-4-21-6-8-23-10-12-25-16/h1-3H,4-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.018 kcal/mol

Physical Properties
Molecular Weight: 369.37 g/mol	logS: -1.91544	SlogP: 0.4752	Reactive groups: 0

Topological Properties
Globularity: 0.0380347	Sterimol/B1: 2.91639	Sterimol/B2: 3.04342	Sterimol/B3: 5.82032
Sterimol/B4: 6.45813	Sterimol/L: 15.8816

Surface and Volume Properties
Accessible surface: 633.985	Positive charged surface: 504.615	Negative charged surface: 129.37	Volume: 337
Hydrophobic surface: 515.345	Hydrophilic surface: 118.64

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 7	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: 0

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Ions/Tautomers related molecules: no related molecules available.