PUBCHEM-ZINC04102142

MMsINC code: MMs03091642

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=107.498 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: 0.171905
• Sterimol/B1: 2.28166
• Sterimol/B2: 2.97592
• Sterimol/B3: 5.82526
• Sterimol/B4: 7.21916
• Sterimol/L: 16.5885

Surface and Volume Properties

• Accessible surface: 598.213
• Positive charged surface: 458.477
• Negative charged surface: 139.736
• Volume: 331.5
• Hydrophobic surface: 378.292
• Hydrophilic surface: 219.921

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