PUBCHEM-ZINC05276315

MMsINC code: MMs03230365

• Type: Neutral
• Formula: C₂₂H₂₆O₃
• SMILES: O(C(=O)c1ccccc1)C1CCC2C3C(CCC12C)C(C)C(=O)C=C3
• InChI: InChI=1/C22H26O3/c1-14-16-12-13-22(2)18(17(16)8-10-19(14)23)9-11-20(22)25-21(24)15-6-4-3-5-7-15/h3-8,10,14,16-18,20H,9,11-13H2,1-2H3/t14-,16+,17+,18+,20-,22+/m0/s1

Potential Energy
Epot(MMFF94)=118.579 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 338.447 g/mol
• logS: -4.75521
• SlogP: 4.4295
• Reactive groups: 1

Topological Properties

• Globularity: 0.102224
• Sterimol/B1: 2.1144
• Sterimol/B2: 3.5934
• Sterimol/B3: 4.52477
• Sterimol/B4: 7.78732
• Sterimol/L: 16.9691

Surface and Volume Properties

• Accessible surface: 573.29
• Positive charged surface: 347.907
• Negative charged surface: 225.382
• Volume: 340.75
• Hydrophobic surface: 462.248
• Hydrophilic surface: 111.042

Pharmacophoric Properties

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