FDA-ZINC03830603

MMsINC code: MMs01726506

• 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)=146.685 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: 0.104582
• Sterimol/B1: 2.35924
• Sterimol/B2: 2.9822
• Sterimol/B3: 5.38971
• Sterimol/B4: 6.6936
• Sterimol/L: 18.5291

Surface and Volume Properties

• Accessible surface: 610.545
• Positive charged surface: 388.661
• Negative charged surface: 221.885
• Volume: 377.5
• Hydrophobic surface: 422.784
• Hydrophilic surface: 187.761

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