PUBCHEM-ZINC06491329

MMsINC code: MMs03764963

• Type: Neutral
• Formula: C₂₀H₂₈O₄
• SMILES: O1C=C\C(=C/CC2C3(C(CCC2=C)C(CO)(C)C(O)CC3)C)\C1=O
• InChI: InChI=1/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5,9,11,15-17,21-22H,1,4,6-8,10,12H2,2-3H3/b14-5+/t15-,16+,17-,19+,20+/m1/s1

Potential Energy
Epot(MMFF94)=218.824 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 332.44 g/mol
• logS: -4.60647
• SlogP: 3.1154
• Reactive groups: 0

Topological Properties

• Globularity: 0.148186
• Sterimol/B1: 2.87077
• Sterimol/B2: 4.21322
• Sterimol/B3: 5.11422
• Sterimol/B4: 5.31522
• Sterimol/L: 14.7478

Surface and Volume Properties

• Accessible surface: 531.12
• Positive charged surface: 340.951
• Negative charged surface: 190.169
• Volume: 326.875
• Hydrophobic surface: 327.901
• Hydrophilic surface: 203.219

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