MMsINC Database Search


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MMsINC code: MMs03404225

Type: Neutral
Formula: C₁₁H₂₂O₁₀

SMILES:

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

InChI:

InChI=1/C11H22O10/c12-1-2-19-11(5(15)3-13)21-9-6(4-14)20-10(18)8(17)7(9)16/h5-18H,1-4H2/t5-,6-,7-,8-,9-,10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.451 kcal/mol

Physical Properties
Molecular Weight: 314.287 g/mol	logS: 1.48902	SlogP: -4.5089	Reactive groups: 0

Topological Properties
Globularity: 0.283591	Sterimol/B1: 2.31009	Sterimol/B2: 2.66444	Sterimol/B3: 5.80914
Sterimol/B4: 7.78322	Sterimol/L: 12.5702

Surface and Volume Properties
Accessible surface: 518.553	Positive charged surface: 396.386	Negative charged surface: 122.167	Volume: 264.5
Hydrophobic surface: 193.814	Hydrophilic surface: 324.739

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

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: no related molecules available.