NCID-ZINC04416286

MMsINC code: MMs02386126

• Type: Neutral
• Formula: C₂₈H₃₈O₈
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)C=C4)CC3)C)C(O)CC12C)C(=O)COC(=O)CC(CC(O)=O)(C)C
• InChI: InChI=1/C28H38O8/c1-25(2,13-22(32)33)14-23(34)36-15-21(31)28(35)10-8-19-18-6-5-16-11-17(29)7-9-26(16,3)24(18)20(30)12-27(19,28)4/h7,9,11,18-20,24,30,35H,5-6,8,10,12-15H2,1-4H3,(H,32,33)/t18-,19-,20-,24+,26-,27-,28-/m0/s1

Potential Energy
Epot(MMFF94)=214.495 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 502.604 g/mol
• logS: -4.9595
• SlogP: 2.9995
• Reactive groups: 1

Topological Properties

• Globularity: 0.0515337
• Sterimol/B1: 2.53878
• Sterimol/B2: 4.9929
• Sterimol/B3: 5.05212
• Sterimol/B4: 6.37747
• Sterimol/L: 21.9042

Surface and Volume Properties

• Accessible surface: 737.416
• Positive charged surface: 482.546
• Negative charged surface: 254.87
• Volume: 467.75
• Hydrophobic surface: 451.099
• Hydrophilic surface: 286.317

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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: 1
• Oprea's lead like rule: 1