PUBCHEM-ZINC05767570

MMsINC code: MMs03380281

• Type: Neutral
• Formula: C₁₇H₂₂O₇
• SMILES: O1CC12C1OC3C=C(C)C(=O)C(OC(=O)C)C3(CO)C2(CC1O)C
• InChI: InChI=1/C17H22O7/c1-8-4-11-16(6-18,14(12(8)21)23-9(2)19)15(3)5-10(20)13(24-11)17(15)7-22-17/h4,10-11,13-14,18,20H,5-7H2,1-3H3/t10-,11-,13-,14-,15-,16-,17-/m1/s1

Potential Energy
Epot(MMFF94)=149.809 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: 0.331637
• Sterimol/B1: 3.03181
• Sterimol/B2: 4.74242
• Sterimol/B3: 5.56493
• Sterimol/B4: 6.82984
• Sterimol/L: 11.5783

Surface and Volume Properties

• Accessible surface: 499.035
• Positive charged surface: 328.995
• Negative charged surface: 170.04
• Volume: 299.5
• Hydrophobic surface: 337.667
• Hydrophilic surface: 161.368

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