PUBCHEM-ZINC06031832

MMsINC code: MMs03504460

• Type: Neutral
• Formula: C₁₇H₂₄O₆
• SMILES: O1C2(CC3(C(=CC2O)C2OC2C(OC(=O)C)C3C)C)C1(CO)C
• InChI: InChI=1/C17H24O6/c1-8-12(21-9(2)19)14-13(22-14)10-5-11(20)17(6-15(8,10)3)16(4,7-18)23-17/h5,8,11-14,18,20H,6-7H2,1-4H3/t8-,11+,12-,13+,14-,15+,16-,17+/m1/s1

Potential Energy
Epot(MMFF94)=90.8523 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 324.373 g/mol
• logS: -2.20126
• SlogP: 0.5525
• Reactive groups: 1

Topological Properties

• Globularity: 0.10373
• Sterimol/B1: 2.44609
• Sterimol/B2: 3.58815
• Sterimol/B3: 3.80789
• Sterimol/B4: 6.85834
• Sterimol/L: 16.0848

Surface and Volume Properties

• Accessible surface: 533.839
• Positive charged surface: 350.303
• Negative charged surface: 183.536
• Volume: 303.25
• Hydrophobic surface: 327.898
• Hydrophilic surface: 205.941

Pharmacophoric Properties

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