MMsINC Database Search


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MMsINC code: MMs02034499

Type: Neutral
Formula: C₁₂H₂₃NO₆

SMILES:

O1C(CO)C(O)C(O)C(NC(=O)C)C1OC(C)(C)C

InChI:

InChI=1/C12H23NO6/c1-6(15)13-8-10(17)9(16)7(5-14)18-11(8)19-12(2,3)4/h7-11,14,16-17H,5H2,1-4H3,(H,13,15)/t7-,8+,9+,10+,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0753 kcal/mol

Physical Properties
Molecular Weight: 277.317 g/mol	logS: -0.45933	SlogP: -1.2548	Reactive groups: 0

Topological Properties
Globularity: 0.312081	Sterimol/B1: 2.25629	Sterimol/B2: 2.26278	Sterimol/B3: 5.69353
Sterimol/B4: 8.51524	Sterimol/L: 11.202

Surface and Volume Properties
Accessible surface: 497.579	Positive charged surface: 368.213	Negative charged surface: 129.366	Volume: 263.5
Hydrophobic surface: 295.33	Hydrophilic surface: 202.249

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.