NCID-ZINC05217668

MMsINC code: MMs02449976

• Type: Neutral
• Formula: C₂₃H₃₂O₆
• SMILES: OC1(CCC2C3C(CC(=O)C12C)C1(C(CC(O)CC1)=CC3)C)C(=O)COC(=O)C
• InChI: InChI=1/C23H32O6/c1-13(24)29-12-20(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)18(16)11-19(26)22(17,23)3/h4,15-18,25,28H,5-12H2,1-3H3/t15-,16+,17+,18+,21-,22+,23+/m0/s1

Potential Energy
Epot(MMFF94)=196.851 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.503 g/mol
• logS: -3.22659
• SlogP: 2.3524
• Reactive groups: 1

Topological Properties

• Globularity: 0.226942
• Sterimol/B1: 2.45306
• Sterimol/B2: 3.49107
• Sterimol/B3: 4.86977
• Sterimol/B4: 10.5543
• Sterimol/L: 12.5146

Surface and Volume Properties

• Accessible surface: 577.41
• Positive charged surface: 393.241
• Negative charged surface: 184.169
• Volume: 375.5
• Hydrophobic surface: 395.289
• Hydrophilic surface: 182.121

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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