PUBCHEM-ZINC06066907

MMsINC code: MMs03519813

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=105.432 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: 0.155715
• Sterimol/B1: 2.40534
• Sterimol/B2: 4.30261
• Sterimol/B3: 4.54185
• Sterimol/B4: 6.27691
• Sterimol/L: 15.5508

Surface and Volume Properties

• Accessible surface: 522.336
• Positive charged surface: 355.215
• Negative charged surface: 167.122
• Volume: 302
• Hydrophobic surface: 332.49
• Hydrophilic surface: 189.846

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