PUBCHEM-ZINC05838217

MMsINC code: MMs03409251

• Type: Neutral
• Formula: C₂₀H₃₀O₄
• SMILES: O1CC1(C(CCC)C=C=CC)C(O)\C=C\C\C=C\CCCC(O)=O
• InChI: InChI=1/C20H30O4/c1-3-5-13-17(12-4-2)20(16-24-20)18(21)14-10-8-6-7-9-11-15-19(22)23/h3,6-7,10,13-14,17-18,21H,4,8-9,11-12,15-16H2,1-2H3,(H,22,23)/b7-6+,14-10+/t5-,17-,18+,20+/m0/s1

Potential Energy
Epot(MMFF94)=39.8076 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.456 g/mol
• logS: -3.92945
• SlogP: 4.0212
• Reactive groups: 1

Topological Properties

• Globularity: 0.108772
• Sterimol/B1: 2.24066
• Sterimol/B2: 3.38875
• Sterimol/B3: 6.22234
• Sterimol/B4: 9.23211
• Sterimol/L: 18.851

Surface and Volume Properties

• Accessible surface: 683.353
• Positive charged surface: 465.094
• Negative charged surface: 218.259
• Volume: 359.625
• Hydrophobic surface: 469.001
• Hydrophilic surface: 214.352

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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