PUBCHEM-ZINC04097990

MMsINC code: MMs03090741

• 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)=126.091 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: 0.393772
• Sterimol/B1: 2.76012
• Sterimol/B2: 3.27512
• Sterimol/B3: 5.15019
• Sterimol/B4: 6.23234
• Sterimol/L: 11.2691

Surface and Volume Properties

• Accessible surface: 438.605
• Positive charged surface: 283.826
• Negative charged surface: 146.457
• Volume: 269.625
• Hydrophobic surface: 185.793
• Hydrophilic surface: 252.812

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