IBS-ZINC02129314

MMsINC code: MMs01792273

• Type: Neutral
• Formula: C₂₄H₃₂O₆
• SMILES: O1C2CC3C4C(CCC3(C)C12C(=O)C(O)COC(=O)C)C1(C(=CC(=O)CC1)CC4)C
• InChI: InChI=1/C24H32O6/c1-13(25)29-12-19(27)21(28)24-20(30-24)11-18-16-5-4-14-10-15(26)6-8-22(14,2)17(16)7-9-23(18,24)3/h10,16-20,27H,4-9,11-12H2,1-3H3/t16-,17+,18-,19-,20+,22+,23-,24-/m1/s1

Potential Energy
Epot(MMFF94)=146.993 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.514 g/mol
• logS: -5.30066
• SlogP: 2.7589
• Reactive groups: 1

Topological Properties

• Globularity: 0.07353
• Sterimol/B1: 2.98786
• Sterimol/B2: 4.04694
• Sterimol/B3: 4.65373
• Sterimol/B4: 4.8167
• Sterimol/L: 19.7247

Surface and Volume Properties

• Accessible surface: 643.471
• Positive charged surface: 408.825
• Negative charged surface: 234.646
• Volume: 396.375
• Hydrophobic surface: 445.496
• Hydrophilic surface: 197.975

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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