PUBCHEM-ZINC04098241

MMsINC code: MMs03090881

• Type: Neutral
• Formula: C₁₇H₂₆O₅
• SMILES: O(C(=O)C)C1C2C(O)(C(C=O)C(C1)C)C(CC2(C)C)(C=O)C
• InChI: InChI=1/C17H26O5/c1-10-6-13(22-11(2)20)14-15(3,4)8-16(5,9-19)17(14,21)12(10)7-18/h7,9-10,12-14,21H,6,8H2,1-5H3/t10-,12+,13+,14+,16-,17-/m1/s1

Potential Energy
Epot(MMFF94)=125.67 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 310.39 g/mol
• logS: -2.31011
• SlogP: 1.7554
• Reactive groups: 1

Topological Properties

• Globularity: 0.365878
• Sterimol/B1: 2.41044
• Sterimol/B2: 4.02907
• Sterimol/B3: 4.54988
• Sterimol/B4: 7.80327
• Sterimol/L: 12.7207

Surface and Volume Properties

• Accessible surface: 491.131
• Positive charged surface: 314.167
• Negative charged surface: 176.964
• Volume: 298.375
• Hydrophobic surface: 306.406
• Hydrophilic surface: 184.725

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1