MMsINC Database Search


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MMsINC code: MMs03133713

Type: Neutral
Formula: C₁₃H₂₄O₁₁

SMILES:

O1C(CO)C(O)C(O)C(O)C1OC1C(O)C(O)C(OC1OC)CO

InChI:

InChI=1/C13H24O11/c1-21-13-11(9(19)7(17)5(3-15)23-13)24-12-10(20)8(18)6(16)4(2-14)22-12/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)=147.098 kcal/mol

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

Topological Properties
Globularity: 0.244645	Sterimol/B1: 2.35706	Sterimol/B2: 2.44672	Sterimol/B3: 6.86801
Sterimol/B4: 7.08056	Sterimol/L: 14.1498

Surface and Volume Properties
Accessible surface: 565.602	Positive charged surface: 474.28	Negative charged surface: 91.3215	Volume: 298.375
Hydrophobic surface: 288.478	Hydrophilic surface: 277.124

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.