NCID-ZINC05573287

MMsINC code: MMs02476690

• Type: Neutral
• Formula: C₁₇H₂₄O₆
• SMILES: O1CC12C1OC3C=C(CCC3(CO)C2(C)C(O)C1OC(=O)C)C
• InChI: InChI=1/C17H24O6/c1-9-4-5-16(7-18)11(6-9)23-14-12(22-10(2)19)13(20)15(16,3)17(14)8-21-17/h6,11-14,18,20H,4-5,7-8H2,1-3H3/t11-,12+,13-,14+,15+,16-,17+/m1/s1

Potential Energy
Epot(MMFF94)=144.333 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 324.373 g/mol
• logS: -1.94398
• SlogP: 0.5541
• Reactive groups: 1

Topological Properties

• Globularity: 0.261308
• Sterimol/B1: 2.8016
• Sterimol/B2: 3.83341
• Sterimol/B3: 3.83872
• Sterimol/B4: 7.20432
• Sterimol/L: 11.2006

Surface and Volume Properties

• Accessible surface: 481.054
• Positive charged surface: 322.57
• Negative charged surface: 158.484
• Volume: 298.875
• Hydrophobic surface: 334.264
• Hydrophilic surface: 146.79

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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