PUBCHEM-ZINC05976363

MMsINC code: MMs03471836

• Type: Neutral
• Formula: C₂₃H₃₀O₆
• SMILES: O(C(=O)C)C1(CCC2C3C(C4(C(=CC(=O)C=C4)CC3)C)C(O)CC12C)C(=O)CO
• InChI: InChI=1/C23H30O6/c1-13(25)29-23(19(28)12-24)9-7-17-16-5-4-14-10-15(26)6-8-21(14,2)20(16)18(27)11-22(17,23)3/h6,8,10,16-18,20,24,27H,4-5,7,9,11-12H2,1-3H3/t16-,17+,18+,20+,21-,22+,23-/m1/s1

Potential Energy
Epot(MMFF94)=176.876 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.487 g/mol
• logS: -3.97497
• SlogP: 2.1284
• Reactive groups: 1

Topological Properties

• Globularity: 0.182125
• Sterimol/B1: 2.18476
• Sterimol/B2: 2.34862
• Sterimol/B3: 5.99311
• Sterimol/B4: 7.2911
• Sterimol/L: 15.3653

Surface and Volume Properties

• Accessible surface: 586.824
• Positive charged surface: 380.235
• Negative charged surface: 206.589
• Volume: 377.375
• Hydrophobic surface: 393.738
• Hydrophilic surface: 193.086

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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