NCID-ZINC04887268

MMsINC code: MMs02412644

• Type: Neutral
• Formula: C₂₁H₃₀O₆
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)CC4)C(O)C3)C)C(O)CC12C)C(=O)CO
• InChI: InChI=1/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h7,12-13,15-16,18,22,24-25,27H,3-6,8-10H2,1-2H3/t12-,13+,15-,16+,18+,19+,20+,21-/m0/s1

Potential Energy
Epot(MMFF94)=179.184 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.465 g/mol
• logS: -2.22341
• SlogP: 0.7524
• Reactive groups: 1

Topological Properties

• Globularity: 0.136062
• Sterimol/B1: 2.64575
• Sterimol/B2: 4.05627
• Sterimol/B3: 5.20294
• Sterimol/B4: 5.50637
• Sterimol/L: 15.8224

Surface and Volume Properties

• Accessible surface: 556.207
• Positive charged surface: 385.818
• Negative charged surface: 170.389
• Volume: 350.75
• Hydrophobic surface: 317.62
• Hydrophilic surface: 238.587

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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