PUBCHEM-ZINC06066956

MMsINC code: MMs03519859

• Type: Neutral
• Formula: C₁₆H₂₆O₉
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC1(C2C(CC1O)C(C)C(OC2)=O)C
• InChI: InChI=1/C16H26O9/c1-6-7-3-10(18)16(2,8(7)5-23-14(6)22)25-15-13(21)12(20)11(19)9(4-17)24-15/h6-13,15,17-21H,3-5H2,1-2H3/t6-,7-,8+,9-,10-,11+,12+,13+,15+,16-/m0/s1

Potential Energy
Epot(MMFF94)=155.479 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.375 g/mol
• logS: -0.36387
• SlogP: -2.2485
• Reactive groups: 0

Topological Properties

• Globularity: 0.178239
• Sterimol/B1: 2.6767
• Sterimol/B2: 2.76327
• Sterimol/B3: 5.49923
• Sterimol/B4: 7.38649
• Sterimol/L: 13.6925

Surface and Volume Properties

• Accessible surface: 553.062
• Positive charged surface: 411.626
• Negative charged surface: 141.437
• Volume: 316.625
• Hydrophobic surface: 273.061
• Hydrophilic surface: 280.001

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1