MMsINC Database Search


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MMsINC code: MMs03090447

Type: Neutral
Formula: C₁₂H₂₄O₁₁

SMILES:

O1C(CO)C(O)C(O)C(O)C1OCC(O)(C(O)C(O)CO)CO

InChI:

InChI=1/C12H24O11/c13-1-5(16)10(20)12(21,3-15)4-22-11-9(19)8(18)7(17)6(2-14)23-11/h5-11,13-21H,1-4H2/t5-,6-,7+,8+,9-,10-,11+,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.242 kcal/mol

Physical Properties
Molecular Weight: 344.313 g/mol	logS: 1.91747	SlogP: -5.7596	Reactive groups: 0

Topological Properties
Globularity: 0.116636	Sterimol/B1: 2.81968	Sterimol/B2: 3.6332	Sterimol/B3: 3.64846
Sterimol/B4: 8.4163	Sterimol/L: 13.6524

Surface and Volume Properties
Accessible surface: 533.435	Positive charged surface: 417.884	Negative charged surface: 115.552	Volume: 289.75
Hydrophobic surface: 197.921	Hydrophilic surface: 335.514

Pharmacophoric Properties
Hydrogen bond donors: 9	Hydrogen bond acceptors: 11	Acid groups: 0	Basic groups: 0
Chiral centers: 8

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.