PUBCHEM-ZINC05764519

MMsINC code: MMs03378042

• Type: Neutral
• Formula: C₂₃H₂₈O₄
• SMILES: O1CC(=CC1=O)C1CCC2(O)C3C(CCC12C)C1(C(=CC(=O)C=C1)CC3)C
• InChI: InChI=1/C23H28O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h5,8,11-12,17-19,26H,3-4,6-7,9-10,13H2,1-2H3/t17-,18+,19+,21+,22-,23+/m1/s1

Potential Energy
Epot(MMFF94)=176.686 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.473 g/mol
• logS: -4.69842
• SlogP: 3.5086
• Reactive groups: 1

Topological Properties

• Globularity: 0.157042
• Sterimol/B1: 2.30957
• Sterimol/B2: 3.78822
• Sterimol/B3: 4.87909
• Sterimol/B4: 5.77745
• Sterimol/L: 16.8716

Surface and Volume Properties

• Accessible surface: 550.266
• Positive charged surface: 344.304
• Negative charged surface: 205.963
• Volume: 351
• Hydrophobic surface: 366.212
• Hydrophilic surface: 184.054

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