PUBCHEM-ZINC05510450

MMsINC code: MMs03291827

• Type: Neutral
• Formula: C₂₀H₃₂O₃
• SMILES: O1C(C\C=C/CCCC(O)=O)C1C\C=C\C\C=C\CCCCC
• InChI: InChI=1/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6+,12-9+,13-10-/t18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=40.851 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 320.473 g/mol
• logS: -5.26908
• SlogP: 5.4279
• Reactive groups: 1

Topological Properties

• Globularity: 0.0658253
• Sterimol/B1: 2.73371
• Sterimol/B2: 3.58233
• Sterimol/B3: 5.69334
• Sterimol/B4: 7.36996
• Sterimol/L: 21.3502

Surface and Volume Properties

• Accessible surface: 726.659
• Positive charged surface: 518.632
• Negative charged surface: 208.027
• Volume: 358.75
• Hydrophobic surface: 516.044
• Hydrophilic surface: 210.615

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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