PUBCHEM-ZINC06020324

MMsINC code: MMs03495386

• Type: Neutral
• Formula: C₂₁H₃₀O₃
• SMILES: O(C(C)C=1CCC(C)(C)C=1\C=C\C(=C/C=C\C(=C\C(O)=O)\C)\C)C
• InChI: InChI=1/C21H30O3/c1-15(8-7-9-16(2)14-20(22)23)10-11-19-18(17(3)24-6)12-13-21(19,4)5/h7-11,14,17H,12-13H2,1-6H3,(H,22,23)/b9-7-,11-10+,15-8+,16-14-/t17-/m0/s1

Potential Energy
Epot(MMFF94)=97.0962 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 330.468 g/mol
• logS: -6.9178
• SlogP: 5.2275
• Reactive groups: 0

Topological Properties

• Globularity: 0.161564
• Sterimol/B1: 2.98704
• Sterimol/B2: 3.46971
• Sterimol/B3: 5.67281
• Sterimol/B4: 6.86922
• Sterimol/L: 15.0923

Surface and Volume Properties

• Accessible surface: 645.6
• Positive charged surface: 446.485
• Negative charged surface: 199.115
• Volume: 359.125
• Hydrophobic surface: 498.357
• Hydrophilic surface: 147.243

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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: 1
• Oprea's lead like rule: 1