PUBCHEM-ZINC05823431

MMsINC code: MMs03401631

• Type: Neutral
• Formula: C₂₂H₃₀O₄
• SMILES: O(C(=O)c1ccc(O)cc1)C1C\C(=C\CCC(O)(\C=C\C1C(C)C)C)\C
• InChI: InChI=1/C22H30O4/c1-15(2)19-11-13-22(4,25)12-5-6-16(3)14-20(19)26-21(24)17-7-9-18(23)10-8-17/h6-11,13,15,19-20,23,25H,5,12,14H2,1-4H3/b13-11+,16-6-/t19-,20-,22+/m1/s1

Potential Energy
Epot(MMFF94)=149.028 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 358.478 g/mol
• logS: -4.09995
• SlogP: 4.6272
• Reactive groups: 0

Topological Properties

• Globularity: 0.0678798
• Sterimol/B1: 2.48986
• Sterimol/B2: 2.55546
• Sterimol/B3: 4.36368
• Sterimol/B4: 8.91482
• Sterimol/L: 17.1073

Surface and Volume Properties

• Accessible surface: 603.437
• Positive charged surface: 394.459
• Negative charged surface: 208.978
• Volume: 365.5
• Hydrophobic surface: 432.361
• Hydrophilic surface: 171.076

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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: 0