NCID-ZINC04803057

MMsINC code: MMs02407854

• Type: Neutral
• Formula: C₂₂H₃₀O₄
• SMILES: O(C(=O)C)C1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)C(=C3)CO)C
• InChI: InChI=1/C22H30O4/c1-13(24)26-20-5-4-17-16-10-14(12-23)19-11-15(25)6-8-21(19,2)18(16)7-9-22(17,20)3/h10-11,16-18,20,23H,4-9,12H2,1-3H3/t16-,17-,18-,20-,21+,22-/m0/s1

Potential Energy
Epot(MMFF94)=115.112 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 358.478 g/mol
• logS: -4.36457
• SlogP: 3.5885
• Reactive groups: 1

Topological Properties

• Globularity: 0.0830286
• Sterimol/B1: 3.16349
• Sterimol/B2: 3.66489
• Sterimol/B3: 4.02306
• Sterimol/B4: 7.13379
• Sterimol/L: 17.1871

Surface and Volume Properties

• Accessible surface: 581.182
• Positive charged surface: 395.779
• Negative charged surface: 185.403
• Volume: 353.375
• Hydrophobic surface: 411.983
• Hydrophilic surface: 169.199

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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