MMsINC Database Search


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MMsINC code: MMs03687577

Type: Neutral
Formula: C₈H₁₄N₂O₆

SMILES:

O1\C(=N\O)\C(NC(=O)C)C(O)C(O)C1CO

InChI:

InChI=1/C8H14N2O6/c1-3(12)9-5-7(14)6(13)4(2-11)16-8(5)10-15/h4-7,11,13-15H,2H2,1H3,(H,9,12)/b10-8+/t4-,5+,6+,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9382 kcal/mol

Physical Properties
Molecular Weight: 234.208 g/mol	logS: 0.46492	SlogP: -2.6083	Reactive groups: 0

Topological Properties
Globularity: 0.299696	Sterimol/B1: 2.27375	Sterimol/B2: 2.50137	Sterimol/B3: 5.6228
Sterimol/B4: 6.81517	Sterimol/L: 11.729

Surface and Volume Properties
Accessible surface: 417.456	Positive charged surface: 289.345	Negative charged surface: 128.111	Volume: 194.125
Hydrophobic surface: 177.017	Hydrophilic surface: 240.439

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.