PUBCHEM-ZINC05459557

MMsINC code: MMs03276122

• Type: Neutral
• Formula: C₂₀H₃₀O₄
• SMILES: O1C(C\C=C/CCCC1=O)C1CC1C(O)\C=C\C(O)C\C=C\CC
• InChI: InChI=1/C20H30O4/c1-2-3-6-9-15(21)12-13-18(22)16-14-17(16)19-10-7-4-5-8-11-20(23)24-19/h3-4,6-7,12-13,15-19,21-22H,2,5,8-11,14H2,1H3/b6-3+,7-4-,13-12+/t15-,16-,17+,18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=132.917 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.456 g/mol
• logS: -2.95558
• SlogP: 3.2988
• Reactive groups: 0

Topological Properties

• Globularity: 0.0440187
• Sterimol/B1: 3.03615
• Sterimol/B2: 3.35167
• Sterimol/B3: 4.05888
• Sterimol/B4: 5.77423
• Sterimol/L: 19.9284

Surface and Volume Properties

• Accessible surface: 633.854
• Positive charged surface: 439.481
• Negative charged surface: 194.373
• Volume: 350.375
• Hydrophobic surface: 453.239
• Hydrophilic surface: 180.615

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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