MMsINC Database Search


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MMsINC code: MMs00541850

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4862 kcal/mol

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

Topological Properties
Globularity: 0.13117	Sterimol/B1: 2.55015	Sterimol/B2: 3.31416	Sterimol/B3: 3.53306
Sterimol/B4: 8.16122	Sterimol/L: 11.8607

Surface and Volume Properties
Accessible surface: 489.884	Positive charged surface: 354.951	Negative charged surface: 134.933	Volume: 261.75
Hydrophobic surface: 277.79	Hydrophilic surface: 212.094

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.