PUBCHEM-ZINC05978040

MMsINC code: MMs03473397

• Type: Neutral
• Formula: C₂₀H₃₂O₄
• SMILES: O1C(C(O)\C=C\C\C=C/CCCC(O)=O)C1C\C=C\CCCCC
• InChI: InChI=1/C20H32O4/c1-2-3-4-5-9-12-15-18-20(24-18)17(21)14-11-8-6-7-10-13-16-19(22)23/h6-7,9,11-12,14,17-18,20-21H,2-5,8,10,13,15-16H2,1H3,(H,22,23)/b7-6-,12-9+,14-11+/t17-,18+,20-/m1/s1

Potential Energy
Epot(MMFF94)=43.8118 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.472 g/mol
• logS: -4.87117
• SlogP: 4.3987
• Reactive groups: 1

Topological Properties

• Globularity: 0.0184288
• Sterimol/B1: 3.14805
• Sterimol/B2: 3.33879
• Sterimol/B3: 4.08579
• Sterimol/B4: 4.35485
• Sterimol/L: 26.4496

Surface and Volume Properties

• Accessible surface: 731.042
• Positive charged surface: 516.587
• Negative charged surface: 214.455
• Volume: 363.875
• Hydrophobic surface: 492.187
• Hydrophilic surface: 238.855

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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