MMsINC Database Search


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MMsINC code: MMs02806771

Type: Neutral
Formula: C₁₀H₁₉NO₆

SMILES:

O1C(CO)C(O)C(O)C(NC(=O)C)C1OCC

InChI:

InChI=1/C10H19NO6/c1-3-16-10-7(11-5(2)13)9(15)8(14)6(4-12)17-10/h6-10,12,14-15H,3-4H2,1-2H3,(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)=64.3257 kcal/mol

Physical Properties
Molecular Weight: 249.263 g/mol	logS: 0.19509	SlogP: -2.0334	Reactive groups: 0

Topological Properties
Globularity: 0.0798423	Sterimol/B1: 2.46902	Sterimol/B2: 2.95049	Sterimol/B3: 3.16111
Sterimol/B4: 8.39418	Sterimol/L: 12.0642

Surface and Volume Properties
Accessible surface: 468.115	Positive charged surface: 344.892	Negative charged surface: 123.223	Volume: 225.875
Hydrophobic surface: 271.311	Hydrophilic surface: 196.804

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.