MMsINC Database Search


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MMsINC code: MMs02476099

Type: Neutral
Formula: C₁₆H₂₂N₂O₆

SMILES:

O1CC(O)C(O)C(O)C1(O)CNCCc1c2cc(O)ccc2[nH]c1

InChI:

InChI=1/C16H22N2O6/c19-10-1-2-12-11(5-10)9(6-18-12)3-4-17-8-16(23)15(22)14(21)13(20)7-24-16/h1-2,5-6,13-15,17-23H,3-4,7-8H2/t13-,14-,15+,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2264 kcal/mol

Physical Properties
Molecular Weight: 338.36 g/mol	logS: -0.65208	SlogP: -1.19293	Reactive groups: 0

Topological Properties
Globularity: 0.0615852	Sterimol/B1: 3.51978	Sterimol/B2: 3.70815	Sterimol/B3: 4.21052
Sterimol/B4: 6.34172	Sterimol/L: 17.2492

Surface and Volume Properties
Accessible surface: 589.923	Positive charged surface: 419.956	Negative charged surface: 165.245	Volume: 306.5
Hydrophobic surface: 321.384	Hydrophilic surface: 268.539

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.