IBS-ZINC02130232

MMsINC code: MMs01792611

• Type: Neutral
• Formula: C₂₄H₃₄O₆
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)C(=O)COC(=O)CC
• InChI: InChI=1/C24H34O6/c1-4-20(28)30-13-19(27)24(29)10-8-17-16-6-5-14-11-15(25)7-9-22(14,2)21(16)18(26)12-23(17,24)3/h11,16-18,21,26,29H,4-10,12-13H2,1-3H3/t16-,17-,18+,21+,22-,23-,24+/m0/s1

Potential Energy
Epot(MMFF94)=171.512 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.53 g/mol
• logS: -3.75461
• SlogP: 2.7425
• Reactive groups: 1

Topological Properties

• Globularity: 0.115523
• Sterimol/B1: 3.42529
• Sterimol/B2: 3.54558
• Sterimol/B3: 4.43635
• Sterimol/B4: 8.11884
• Sterimol/L: 17.2995

Surface and Volume Properties

• Accessible surface: 647.93
• Positive charged surface: 438.772
• Negative charged surface: 209.159
• Volume: 399.25
• Hydrophobic surface: 431.193
• Hydrophilic surface: 216.737

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