PUBCHEM-ZINC06613277

MMsINC code: MMs03818336

• Type: Neutral
• Formula: C₂₀H₃₀O₄
• SMILES: O1C2CC(C1C\C(=C/CC\C(=C\CCC2(O)C)\C)\C)C(C(O)=O)=C
• InChI: InChI=1/C20H30O4/c1-13-7-5-8-14(2)11-17-16(15(3)19(21)22)12-18(24-17)20(4,23)10-6-9-13/h8-9,16-18,23H,3,5-7,10-12H2,1-2,4H3,(H,21,22)/b13-9-,14-8+/t16-,17+,18+,20-/m1/s1

Potential Energy
Epot(MMFF94)=132.884 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.456 g/mol
• logS: -2.64423
• SlogP: 4.0086
• Reactive groups: 0

Topological Properties

• Globularity: 0.310087
• Sterimol/B1: 3.11359
• Sterimol/B2: 5.25023
• Sterimol/B3: 5.69018
• Sterimol/B4: 6.62601
• Sterimol/L: 12.5125

Surface and Volume Properties

• Accessible surface: 530.954
• Positive charged surface: 370.094
• Negative charged surface: 160.861
• Volume: 343.375
• Hydrophobic surface: 369.081
• Hydrophilic surface: 161.873

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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