PUBCHEM-ZINC04098354

MMsINC code: MMs03090962

• Type: Neutral
• Formula: C₁₆H₂₂O₁₀
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC1OC=C2C(O)(CCOC2=O)C1C=C
• InChI: InChI=1/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2/t7-,9+,10+,11-,12+,14-,15-,16+/m0/s1

Potential Energy
Epot(MMFF94)=120.149 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.342 g/mol
• logS: -0.55022
• SlogP: -2.4767
• Reactive groups: 0

Topological Properties

• Globularity: 0.130593
• Sterimol/B1: 2.13586
• Sterimol/B2: 4.09769
• Sterimol/B3: 6.19426
• Sterimol/B4: 7.3789
• Sterimol/L: 15.7168

Surface and Volume Properties

• Accessible surface: 583.699
• Positive charged surface: 399.313
• Negative charged surface: 184.386
• Volume: 315.75
• Hydrophobic surface: 279.003
• Hydrophilic surface: 304.696

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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