PUBCHEM-ZINC06266681

MMsINC code: MMs03647945

• Type: Neutral
• Formula: C₂₀H₂₈O₄
• SMILES: O1CC=C(\C=C/C2C3(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/h5-6,9,15-17,21-22H,1,4,7-8,10-12H2,2-3H3/b6-5-/t15-,16+,17-,19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=122.42 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 332.44 g/mol
• logS: -4.63759
• SlogP: 2.7678
• Reactive groups: 0

Topological Properties

• Globularity: 0.284722
• Sterimol/B1: 3.18409
• Sterimol/B2: 3.22504
• Sterimol/B3: 5.1553
• Sterimol/B4: 6.92209
• Sterimol/L: 12.8796

Surface and Volume Properties

• Accessible surface: 529.407
• Positive charged surface: 375.316
• Negative charged surface: 154.091
• Volume: 331.5
• Hydrophobic surface: 312.568
• Hydrophilic surface: 216.839

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