MMsINC Database Search


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MMsINC code: MMs02489380

Type: Neutral
Formula: C₂₂H₂₂N₂O₁₀

SMILES:

O1CCOCCOC(=O)c2nc(ccc2)C(OCCOCCOC(=O)c2nc(ccc2)C1=O)=O

InChI:

InChI=1/C22H22N2O10/c25-19-15-3-1-4-16(23-15)20(26)32-12-8-30-10-14-34-22(28)18-6-2-5-17(24-18)21(27)33-13-9-29-7-11-31-19/h1-6H,7-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.385 kcal/mol

Physical Properties
Molecular Weight: 474.422 g/mol	logS: -3.23566	SlogP: 0.8508	Reactive groups: 0

Topological Properties
Globularity: 0.019503	Sterimol/B1: 2.62734	Sterimol/B2: 3.0955	Sterimol/B3: 5.76416
Sterimol/B4: 6.61398	Sterimol/L: 19.6741

Surface and Volume Properties
Accessible surface: 747.619	Positive charged surface: 515.329	Negative charged surface: 232.29	Volume: 414.125
Hydrophobic surface: 535.716	Hydrophilic surface: 211.903

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 8	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.