PUBCHEM-ZINC05764365

MMsINC code: MMs03377866

• Type: Neutral
• Formula: C₂₃H₃₄O₅
• SMILES: O1CC(=CC1=O)C1CCC2(O)C3C(CCC12C)C1(C(CC(O)CC1)C(O)C3)C
• InChI: InChI=1/C23H34O5/c1-21-6-3-14(24)10-18(21)19(25)11-17-16(21)4-7-22(2)15(5-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17+,18-,19+,21+,22+,23-/m0/s1

Potential Energy
Epot(MMFF94)=148.117 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.52 g/mol
• logS: -3.43343
• SlogP: 2.5751
• Reactive groups: 0

Topological Properties

• Globularity: 0.189762
• Sterimol/B1: 2.06605
• Sterimol/B2: 4.45044
• Sterimol/B3: 4.51898
• Sterimol/B4: 6.61692
• Sterimol/L: 16.6999

Surface and Volume Properties

• Accessible surface: 561.816
• Positive charged surface: 400.093
• Negative charged surface: 161.723
• Volume: 372.25
• Hydrophobic surface: 353.945
• Hydrophilic surface: 207.871

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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