NCID-ZINC04777867

MMsINC code: MMs02405076

• Type: Neutral
• Formula: C₃₂H₄₈O₅
• SMILES: O(C(=O)C)C1CCC2(C3C(CCC2C1(C)C)(C)C1(C(C2CC(CCC2(CC1)C)(C(O)=O)C)=CC3=O)C)C
• InChI: InChI=1/C32H48O5/c1-19(33)37-24-10-11-30(6)23(27(24,2)3)9-12-32(8)25(30)22(34)17-20-21-18-29(5,26(35)36)14-13-28(21,4)15-16-31(20,32)7/h17,21,23-25H,9-16,18H2,1-8H3,(H,35,36)/t21-,23-,24-,25-,28-,29+,30-,31+,32-/m1/s1

Potential Energy
Epot(MMFF94)=359.944 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 512.731 g/mol
• logS: -8.1156
• SlogP: 6.9834
• Reactive groups: 1

Topological Properties

• Globularity: 0.0865742
• Sterimol/B1: 3.30285
• Sterimol/B2: 3.31605
• Sterimol/B3: 4.64643
• Sterimol/B4: 6.09041
• Sterimol/L: 20.1695

Surface and Volume Properties

• Accessible surface: 720.413
• Positive charged surface: 471.524
• Negative charged surface: 248.888
• Volume: 506.25
• Hydrophobic surface: 486.779
• Hydrophilic surface: 233.634

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0