MMsINC Database Search


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MMsINC code: MMs03587322

Type: Neutral
Formula: C₁₀H₁₇NO₇

SMILES:

O1C(CO)C(O)C(OC(=O)C)C(NC(=O)C)C1O

InChI:

InChI=1/C10H17NO7/c1-4(13)11-7-9(17-5(2)14)8(15)6(3-12)18-10(7)16/h6-10,12,15-16H,3H2,1-2H3,(H,11,13)/t6-,7-,8+,9+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9987 kcal/mol

Physical Properties
Molecular Weight: 263.246 g/mol	logS: 0.24941	SlogP: -2.5068	Reactive groups: 0

Topological Properties
Globularity: 0.176573	Sterimol/B1: 3.37225	Sterimol/B2: 3.45095	Sterimol/B3: 3.83273
Sterimol/B4: 7.1732	Sterimol/L: 12.9317

Surface and Volume Properties
Accessible surface: 476.469	Positive charged surface: 323.125	Negative charged surface: 153.343	Volume: 228.875
Hydrophobic surface: 265.492	Hydrophilic surface: 210.977

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.