PUBCHEM-ZINC04557022

MMsINC code: MMs03133735

• Type: Neutral
• Formula: C₁₃H₂₄O₁₁
• SMILES: O1C(CO)C(O)C(O)C(OC)C1OC(C(O)C(O)C=O)C(O)CO
• InChI: InChI=1/C13H24O11/c1-22-12-10(21)9(20)7(4-16)23-13(12)24-11(6(18)3-15)8(19)5(17)2-14/h2,5-13,15-21H,3-4H2,1H3/t5-,6-,7+,8-,9-,10-,11+,12+,13-/m1/s1

Potential Energy
Epot(MMFF94)=150.492 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 356.324 g/mol
• logS: 1.3372
• SlogP: -4.9005
• Reactive groups: 1

Topological Properties

• Globularity: 0.378485
• Sterimol/B1: 2.46494
• Sterimol/B2: 2.54238
• Sterimol/B3: 6.66029
• Sterimol/B4: 7.98978
• Sterimol/L: 11.8908

Surface and Volume Properties

• Accessible surface: 545.405
• Positive charged surface: 402.759
• Negative charged surface: 142.646
• Volume: 302.5
• Hydrophobic surface: 215.155
• Hydrophilic surface: 330.25

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0