FDA-ZINC03830605

MMsINC code: MMs01726508

• Type: Neutral
• Formula: C₂₃H₃₀O₆
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(=O)CC12C)C(=O)COC(=O)C
• InChI: InChI=1/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22+,23-/m1/s1

Potential Energy
Epot(MMFF94)=168.428 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.487 g/mol
• logS: -3.44703
• SlogP: 2.5606
• Reactive groups: 1

Topological Properties

• Globularity: 0.233412
• Sterimol/B1: 2.23767
• Sterimol/B2: 3.02072
• Sterimol/B3: 5.04385
• Sterimol/B4: 10.3514
• Sterimol/L: 13.5023

Surface and Volume Properties

• Accessible surface: 573.176
• Positive charged surface: 373.898
• Negative charged surface: 199.277
• Volume: 373.25
• Hydrophobic surface: 414.784
• Hydrophilic surface: 158.392

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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