PUBCHEM-ZINC04097016

MMsINC code: MMs03090196

• Type: Neutral
• Formula: C₁₇H₂₆O₉
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC1OC=C(C2C1C(CC2)C)C(OC)=O
• InChI: InChI=1/C17H26O9/c1-7-3-4-8-9(15(22)23-2)6-24-16(11(7)8)26-17-14(21)13(20)12(19)10(5-18)25-17/h6-8,10-14,16-21H,3-5H2,1-2H3/t7-,8+,10+,11+,12+,13-,14+,16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=98.3356 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.386 g/mol
• logS: -1.56507
• SlogP: -1.1216
• Reactive groups: 0

Topological Properties

• Globularity: 0.0727002
• Sterimol/B1: 2.21742
• Sterimol/B2: 2.93624
• Sterimol/B3: 4.39237
• Sterimol/B4: 9.22393
• Sterimol/L: 14.9964

Surface and Volume Properties

• Accessible surface: 602.132
• Positive charged surface: 457.057
• Negative charged surface: 145.076
• Volume: 333.625
• Hydrophobic surface: 373.744
• Hydrophilic surface: 228.388

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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