PUBCHEM-ZINC05761920

MMsINC code: MMs03375230

• Type: Neutral
• Formula: C₁₆H₂₄O₅
• SMILES: OC1CC(=O)C(CCC(O)=O)C1\C=C\C(O)C\C=C\CC
• InChI: InChI=1/C16H24O5/c1-2-3-4-5-11(17)6-7-12-13(8-9-16(20)21)15(19)10-14(12)18/h3-4,6-7,11-14,17-18H,2,5,8-10H2,1H3,(H,20,21)/b4-3+,7-6+/t11-,12+,13+,14+/m0/s1

Potential Energy
Epot(MMFF94)=38.3449 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 296.363 g/mol
• logS: -1.1831
• SlogP: 1.6907
• Reactive groups: 0

Topological Properties

• Globularity: 0.056879
• Sterimol/B1: 2.23032
• Sterimol/B2: 4.95162
• Sterimol/B3: 5.10691
• Sterimol/B4: 5.73926
• Sterimol/L: 17.322

Surface and Volume Properties

• Accessible surface: 587.281
• Positive charged surface: 404.545
• Negative charged surface: 182.736
• Volume: 297
• Hydrophobic surface: 325.189
• Hydrophilic surface: 262.092

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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