PUBCHEM-ZINC06500017

MMsINC code: MMs03769457

• Type: Neutral
• Formula: C₁₇H₂₂O₇
• SMILES: O1C(OC)C23OC2C2OC(=O)C4(C2C(CCC4)(C)C3(O)CC1=O)C
• InChI: InChI=1/C17H22O7/c1-14-5-4-6-15(2)10(14)9(23-12(14)19)11-17(24-11)13(21-3)22-8(18)7-16(15,17)20/h9-11,13,20H,4-7H2,1-3H3/t9-,10-,11+,13-,14-,15-,16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=161.199 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 338.356 g/mol
• logS: -2.22791
• SlogP: 0.5262
• Reactive groups: 1

Topological Properties

• Globularity: 0.143868
• Sterimol/B1: 2.49451
• Sterimol/B2: 2.98548
• Sterimol/B3: 4.80209
• Sterimol/B4: 6.03968
• Sterimol/L: 13.4458

Surface and Volume Properties

• Accessible surface: 475.675
• Positive charged surface: 314.344
• Negative charged surface: 161.331
• Volume: 286.5
• Hydrophobic surface: 299.533
• Hydrophilic surface: 176.142

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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