NCID-ZINC05662885

MMsINC code: MMs02483855

• Type: Neutral
• Formula: C₁₅H₂₀O₆
• SMILES: O1C2C(C(=C)C1=O)C(O)C(O)C(O)(C)C(=O)\C=C\C(C2)C
• InChI: InChI=1/C15H20O6/c1-7-4-5-10(16)15(3,20)13(18)12(17)11-8(2)14(19)21-9(11)6-7/h4-5,7,9,11-13,17-18,20H,2,6H2,1,3H3/b5-4-/t7-,9+,11+,12+,13+,15+/m1/s1

Potential Energy
Epot(MMFF94)=170.574 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 296.319 g/mol
• logS: -1.71436
• SlogP: -0.2779
• Reactive groups: 1

Topological Properties

• Globularity: 0.306829
• Sterimol/B1: 2.02175
• Sterimol/B2: 2.69103
• Sterimol/B3: 5.6491
• Sterimol/B4: 7.01204
• Sterimol/L: 11.8987

Surface and Volume Properties

• Accessible surface: 453.799
• Positive charged surface: 285.85
• Negative charged surface: 167.949
• Volume: 266.625
• Hydrophobic surface: 223.144
• Hydrophilic surface: 230.655

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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