MMsINC Database Search


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MMsINC code: MMs03660785

Type: Neutral
Formula: C₁₂H₂₀O₁₀

SMILES:

O1C(CO)C(O)C(O)C12OC1C(O)C(OC1(OC2)CO)CO

InChI:

InChI=1/C12H20O10/c13-1-5-7(16)9(18)12(21-5)4-19-11(3-15)10(22-12)8(17)6(2-14)20-11/h5-10,13-18H,1-4H2/t5-,6-,7+,8+,9-,10+,11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.831 kcal/mol

Physical Properties
Molecular Weight: 324.282 g/mol	logS: 0.4957	SlogP: -4.3484	Reactive groups: 0

Topological Properties
Globularity: 0.177629	Sterimol/B1: 2.13075	Sterimol/B2: 3.63037	Sterimol/B3: 5.64541
Sterimol/B4: 5.93641	Sterimol/L: 12.2437

Surface and Volume Properties
Accessible surface: 499.393	Positive charged surface: 389.81	Negative charged surface: 109.583	Volume: 263.25
Hydrophobic surface: 208.483	Hydrophilic surface: 290.91

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 10	Acid groups: 0	Basic groups: 0
Chiral centers: 8

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs03660786
PUBCHEM-ZINC06293271