PUBCHEM-ZINC05767560

MMsINC code: MMs03380276

• Type: Neutral
• Formula: C₁₇H₂₂O₈
• SMILES: O1CC12C1OC3C=C(C)C(=O)C(O)C3(COC(=O)C)C2(C)C(O)C1O
• InChI: InChI=1/C17H22O8/c1-7-4-9-16(5-23-8(2)18,13(22)10(7)19)15(3)12(21)11(20)14(25-9)17(15)6-24-17/h4,9,11-14,20-22H,5-6H2,1-3H3/t9-,11-,12-,13-,14-,15-,16-,17+/m1/s1

Potential Energy
Epot(MMFF94)=168.895 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: 0.343926
• Sterimol/B1: 2.71615
• Sterimol/B2: 3.19625
• Sterimol/B3: 5.66533
• Sterimol/B4: 5.66677
• Sterimol/L: 11.918

Surface and Volume Properties

• Accessible surface: 499.461
• Positive charged surface: 307.601
• Negative charged surface: 191.86
• Volume: 304.25
• Hydrophobic surface: 276.547
• Hydrophilic surface: 222.914

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