TIMTEC-ZINC05223893

MMsINC code: MMs03947975

• Type: Neutral
• Formula: C₂₃H₃₂O₆
• SMILES: O(C(=O)C)C1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)C(=O)CO
• InChI: InChI=1/C23H32O6/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/h10,16-18,20,24,27H,4-9,11-12H2,1-3H3/t16-,17-,18+,20+,21+,22+,23+/m1/s1

Potential Energy
Epot(MMFF94)=169.137 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.503 g/mol
• logS: -3.55284
• SlogP: 2.3524
• Reactive groups: 1

Topological Properties

• Globularity: 0.281989
• Sterimol/B1: 2.10721
• Sterimol/B2: 2.70829
• Sterimol/B3: 5.76914
• Sterimol/B4: 8.2013
• Sterimol/L: 13.892

Surface and Volume Properties

• Accessible surface: 561.066
• Positive charged surface: 354.837
• Negative charged surface: 206.229
• Volume: 379.75
• Hydrophobic surface: 362.725
• Hydrophilic surface: 198.341

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