PUBCHEM-ZINC05764547

MMsINC code: MMs03378074

• Type: Neutral
• Formula: C₂₃H₃₂O₆
• SMILES: O1CC(=CC1=O)C1CC(O)C2(O)C3C(CCC12C)C1(C(CC(O)CC1)CC3)C=O
• InChI: InChI=1/C23H32O6/c1-21-6-5-16-17(3-2-14-9-15(25)4-7-22(14,16)12-24)23(21,28)19(26)10-18(21)13-8-20(27)29-11-13/h8,12,14-19,25-26,28H,2-7,9-11H2,1H3/t14-,15-,16-,17+,18+,19+,21+,22+,23+/m0/s1

Potential Energy
Epot(MMFF94)=141.226 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.503 g/mol
• logS: -2.81892
• SlogP: 1.7541
• Reactive groups: 1

Topological Properties

• Globularity: 0.121842
• Sterimol/B1: 2.51125
• Sterimol/B2: 2.89541
• Sterimol/B3: 5.64572
• Sterimol/B4: 5.82051
• Sterimol/L: 17.7477

Surface and Volume Properties

• Accessible surface: 578.419
• Positive charged surface: 403.194
• Negative charged surface: 175.225
• Volume: 375
• Hydrophobic surface: 348.434
• Hydrophilic surface: 229.985

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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