IBS-ZINC03881945

MMsINC code: MMs01871521

• Type: Neutral
• Formula: C₂₂H₃₀O₅
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)C=C4)C(C3)C)C)C(O)CC12C)C(=O)CO
• InChI: InChI=1/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14+,15+,17-,19+,20-,21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=253.157 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.477 g/mol
• logS: -3.87212
• SlogP: 1.8036
• Reactive groups: 1

Topological Properties

• Globularity: 0.162157
• Sterimol/B1: 2.39218
• Sterimol/B2: 3.70244
• Sterimol/B3: 4.8242
• Sterimol/B4: 6.87674
• Sterimol/L: 16.4717

Surface and Volume Properties

• Accessible surface: 550.758
• Positive charged surface: 371.191
• Negative charged surface: 179.567
• Volume: 353
• Hydrophobic surface: 341.731
• Hydrophilic surface: 209.027

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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