PUBCHEM-ZINC06067747

MMsINC code: MMs03520696

• Type: Neutral
• Formula: C₂₂H₃₀O₄
• SMILES: OC1CCC2C3C(CCC12C)c1c(CC3CCCC(O)=O)cc(O)cc1
• InChI: InChI=1/C22H30O4/c1-22-10-9-17-16-6-5-15(23)12-14(16)11-13(3-2-4-20(25)26)21(17)18(22)7-8-19(22)24/h5-6,12-13,17-19,21,23-24H,2-4,7-11H2,1H3,(H,25,26)/t13-,17-,18+,19+,21-,22+/m1/s1

Potential Energy
Epot(MMFF94)=112.817 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 358.478 g/mol
• logS: -4.6877
• SlogP: 4.09017
• Reactive groups: 0

Topological Properties

• Globularity: 0.161038
• Sterimol/B1: 3.25958
• Sterimol/B2: 4.68965
• Sterimol/B3: 5.4923
• Sterimol/B4: 6.742
• Sterimol/L: 14.6549

Surface and Volume Properties

• Accessible surface: 597.583
• Positive charged surface: 417.79
• Negative charged surface: 179.793
• Volume: 350.5
• Hydrophobic surface: 389.242
• Hydrophilic surface: 208.341

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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