PUBCHEM-ZINC06031727

MMsINC code: MMs03504338

• Type: Neutral
• Formula: C₁₇H₂₂O₆
• SMILES: O1C2(CC3(C(=CC2=O)C2OC2C(OC(=O)C)C3C)C)C1(CO)C
• InChI: InChI=1/C17H22O6/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/h5,8,12-14,18H,6-7H2,1-4H3/t8-,12+,13+,14-,15+,16-,17+/m1/s1

Potential Energy
Epot(MMFF94)=98.0952 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 322.357 g/mol
• logS: -2.73515
• SlogP: 0.7607
• Reactive groups: 1

Topological Properties

• Globularity: 0.234025
• Sterimol/B1: 2.12481
• Sterimol/B2: 3.60667
• Sterimol/B3: 5.65457
• Sterimol/B4: 5.96596
• Sterimol/L: 12.8598

Surface and Volume Properties

• Accessible surface: 504.991
• Positive charged surface: 301.515
• Negative charged surface: 203.476
• Volume: 295.625
• Hydrophobic surface: 315.927
• Hydrophilic surface: 189.064

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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