NCID-ZINC05439058

MMsINC code: MMs02462686

• Type: Neutral
• Formula: C₁₇H₂₂O₇
• SMILES: O1CC12C1OC3C=C(C)C(=O)C(O)C3(CO)C2(CC1OC(=O)C)C
• InChI: InChI=1/C17H22O7/c1-8-4-11-16(6-18,13(21)12(8)20)15(3)5-10(23-9(2)19)14(24-11)17(15)7-22-17/h4,10-11,13-14,18,21H,5-7H2,1-3H3/t10-,11+,13+,14-,15-,16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=167.046 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 338.356 g/mol
• logS: -1.76651
• SlogP: -0.2669
• Reactive groups: 1

Topological Properties

• Globularity: 0.297407
• Sterimol/B1: 2.29244
• Sterimol/B2: 3.2534
• Sterimol/B3: 5.01929
• Sterimol/B4: 8.20315
• Sterimol/L: 12.6026

Surface and Volume Properties

• Accessible surface: 515.157
• Positive charged surface: 321.413
• Negative charged surface: 193.744
• Volume: 299.25
• Hydrophobic surface: 326.23
• Hydrophilic surface: 188.927

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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