MMsINC Database Search


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MMsINC code: MMs03133722

Type: Neutral
Formula: C₁₃H₂₄O₁₁

SMILES:

O1C(CO)C(O)C(O)C(O)C1OCC1OC(OC)C(O)C(O)C1O

InChI:

InChI=1/C13H24O11/c1-21-12-10(19)9(18)7(16)5(24-12)3-22-13-11(20)8(17)6(15)4(2-14)23-13/h4-20H,2-3H2,1H3/t4-,5-,6+,7+,8+,9+,10-,11+,12+,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.611 kcal/mol

Physical Properties
Molecular Weight: 356.324 g/mol	logS: 1.19754	SlogP: -4.7431	Reactive groups: 0

Topological Properties
Globularity: 0.0771339	Sterimol/B1: 2.312	Sterimol/B2: 2.54276	Sterimol/B3: 4.74573
Sterimol/B4: 8.03908	Sterimol/L: 14.8484

Surface and Volume Properties
Accessible surface: 576.559	Positive charged surface: 470.93	Negative charged surface: 105.629	Volume: 297.5
Hydrophobic surface: 278.879	Hydrophilic surface: 297.68

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 11	Acid groups: 0	Basic groups: 0
Chiral centers: 10

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.