MMsINC Database Search


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MMsINC code: MMs03280982

Type: Neutral
Formula: C₁₀H₁₄N₂O₆

SMILES:

O1C(C2=CNC(=O)N(C)C2=O)C(O)C(O)C1CO

InChI:

InChI=1/C10H14N2O6/c1-12-9(16)4(2-11-10(12)17)8-7(15)6(14)5(3-13)18-8/h2,5-8,13-15H,3H2,1H3,(H,11,17)/t5-,6+,7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0271 kcal/mol

Physical Properties
Molecular Weight: 258.23 g/mol	logS: -0.00051	SlogP: -2.4666	Reactive groups: 0

Topological Properties
Globularity: 0.178517	Sterimol/B1: 2.21634	Sterimol/B2: 2.83928	Sterimol/B3: 4.46086
Sterimol/B4: 6.52438	Sterimol/L: 12.1005

Surface and Volume Properties
Accessible surface: 440.59	Positive charged surface: 324.591	Negative charged surface: 116	Volume: 216.125
Hydrophobic surface: 207.893	Hydrophilic surface: 232.697

Pharmacophoric Properties
Hydrogen bond donors: 4	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.