NCID-ZINC05495879

MMsINC code: MMs02467336

• Type: Neutral
• Formula: C₂₈H₃₆O₅
• SMILES: o1cc(cc1)C1CC(=O)C2C1(CCC1C2(C)C(OC(=O)C)CC2C(C)(C)C(=O)C=CC12C)C
• InChI: InChI=1/C28H36O5/c1-16(29)33-23-14-21-25(2,3)22(31)8-11-27(21,5)20-7-10-26(4)18(17-9-12-32-15-17)13-19(30)24(26)28(20,23)6/h8-9,11-12,15,18,20-21,23-24H,7,10,13-14H2,1-6H3/t18-,20-,21+,23-,24-,26+,27-,28+/m1/s1

Potential Energy
Epot(MMFF94)=191.176 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 452.591 g/mol
• logS: -5.83606
• SlogP: 5.4978
• Reactive groups: 1

Topological Properties

• Globularity: 0.234502
• Sterimol/B1: 2.48062
• Sterimol/B2: 3.77766
• Sterimol/B3: 4.71474
• Sterimol/B4: 10.0554
• Sterimol/L: 13.8741

Surface and Volume Properties

• Accessible surface: 627.426
• Positive charged surface: 349.973
• Negative charged surface: 277.453
• Volume: 437.25
• Hydrophobic surface: 455.875
• Hydrophilic surface: 171.551

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• 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: 1
• Oprea's lead like rule: 0