PUBCHEM-ZINC06441779

MMsINC code: MMs03731580

• Type: Neutral
• Formula: C₁₅H₂₀O₈
• SMILES: O1C2CC3(C(O)(C4(COC4=O)C2(O)C)C(O)CC3C)C(O)C1=O
• InChI: InChI=1/C15H20O8/c1-6-3-7(16)15(21)13(6)4-8(23-10(18)9(13)17)12(2,20)14(15)5-22-11(14)19/h6-9,16-17,20-21H,3-5H2,1-2H3/t6-,7-,8-,9+,12-,13+,14+,15-/m1/s1

Potential Energy
Epot(MMFF94)=124.104 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 328.317 g/mol
• logS: -1.22175
• SlogP: -1.9112
• Reactive groups: 0

Topological Properties

• Globularity: 0.448424
• Sterimol/B1: 2.92064
• Sterimol/B2: 2.94461
• Sterimol/B3: 5.55058
• Sterimol/B4: 6.07871
• Sterimol/L: 10.8043

Surface and Volume Properties

• Accessible surface: 432.986
• Positive charged surface: 281.305
• Negative charged surface: 140.183
• Volume: 272.125
• Hydrophobic surface: 182.385
• Hydrophilic surface: 250.601

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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