PUBCHEM-ZINC05766514

MMsINC code: MMs03379637

• Type: Neutral
• Formula: C₂₀H₂₈O₃
• SMILES: OCC1(CCCC(C)=C1\C=C\C(=C/C=C\C(=C\C(O)=O)\C)\C)C
• InChI: InChI=1/C20H28O3/c1-15(7-5-8-16(2)13-19(22)23)10-11-18-17(3)9-6-12-20(18,4)14-21/h5,7-8,10-11,13,21H,6,9,12,14H2,1-4H3,(H,22,23)/b8-5-,11-10+,15-7+,16-13-/t20-/m1/s1

Potential Energy
Epot(MMFF94)=110.213 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 316.441 g/mol
• logS: -5.81388
• SlogP: 4.575
• Reactive groups: 0

Topological Properties

• Globularity: 0.140447
• Sterimol/B1: 2.4686
• Sterimol/B2: 2.62401
• Sterimol/B3: 6.20518
• Sterimol/B4: 7.01647
• Sterimol/L: 15.0203

Surface and Volume Properties

• Accessible surface: 592.958
• Positive charged surface: 409.486
• Negative charged surface: 183.472
• Volume: 336
• Hydrophobic surface: 453.026
• Hydrophilic surface: 139.932

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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