NCID-ZINC04543402

MMsINC code: MMs02391007

• Type: Neutral
• Formula: C₁₅H₂₀O₆
• SMILES: O1CC12C1OC3C=C(C)C(=O)C(O)C3(CO)C2(CC1O)C
• InChI: InChI=1/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11+,12-,13-,14+,15-/m0/s1

Potential Energy
Epot(MMFF94)=163.441 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 296.319 g/mol
• logS: -1.14844
• SlogP: -0.8377
• Reactive groups: 1

Topological Properties

• Globularity: 0.295891
• Sterimol/B1: 3.65551
• Sterimol/B2: 3.81661
• Sterimol/B3: 3.96601
• Sterimol/B4: 4.78357
• Sterimol/L: 12.0153

Surface and Volume Properties

• Accessible surface: 448.635
• Positive charged surface: 305.194
• Negative charged surface: 143.441
• Volume: 259.75
• Hydrophobic surface: 266.736
• Hydrophilic surface: 181.899

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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