PUBCHEM-ZINC05457802

MMsINC code: MMs03275493

• Type: Neutral
• Formula: C₁₇H₂₂O₈
• SMILES: O1CC12C1OC3C=C(C)C(=O)C(O)C3(CO)C2(C)C(OC(=O)C)C1O
• InChI: InChI=1/C17H22O8/c1-7-4-9-16(5-18,12(22)10(7)20)15(3)13(24-8(2)19)11(21)14(25-9)17(15)6-23-17/h4,9,11-14,18,21-22H,5-6H2,1-3H3/t9-,11+,12+,13+,14-,15-,16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=187.067 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.355 g/mol
• logS: -1.3622
• SlogP: -1.2961
• Reactive groups: 1

Topological Properties

• Globularity: 0.377629
• Sterimol/B1: 3.1175
• Sterimol/B2: 4.70009
• Sterimol/B3: 5.41815
• Sterimol/B4: 6.58138
• Sterimol/L: 11.9475

Surface and Volume Properties

• Accessible surface: 510.664
• Positive charged surface: 326.242
• Negative charged surface: 184.422
• Volume: 304.125
• Hydrophobic surface: 303.865
• Hydrophilic surface: 206.799

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• 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