NCID-ZINC05662883

MMsINC code: MMs02483853

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=148.63 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: 0.252332
• Sterimol/B1: 1.99715
• Sterimol/B2: 2.95068
• Sterimol/B3: 4.7239
• Sterimol/B4: 8.36651
• Sterimol/L: 12.0272

Surface and Volume Properties

• Accessible surface: 460.117
• Positive charged surface: 287.874
• Negative charged surface: 172.243
• Volume: 268.375
• Hydrophobic surface: 224.609
• Hydrophilic surface: 235.508

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