NCID-ZINC05047628

MMsINC code: MMs02432225

• Type: Neutral
• Formula: C₂₈H₄₈O₄
• SMILES: OC1CC(=O)C(CC1)(C)C1CCC2(C(CCC(C2)C(CCCC(C)C)C)C1CC(O)=O)C
• InChI: InChI=1/C28H48O4/c1-18(2)7-6-8-19(3)20-9-10-23-22(16-26(31)32)24(12-13-27(23,4)17-20)28(5)14-11-21(29)15-25(28)30/h18-24,29H,6-17H2,1-5H3,(H,31,32)/t19-,20-,21-,22-,23+,24+,27+,28-/m0/s1

Potential Energy
Epot(MMFF94)=234.877 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 448.688 g/mol
• logS: -8.94786
• SlogP: 6.4925
• Reactive groups: 0

Topological Properties

• Globularity: 0.0986015
• Sterimol/B1: 4.20618
• Sterimol/B2: 4.9842
• Sterimol/B3: 5.21226
• Sterimol/B4: 5.25339
• Sterimol/L: 18.8444

Surface and Volume Properties

• Accessible surface: 695.151
• Positive charged surface: 510.236
• Negative charged surface: 184.916
• Volume: 462.75
• Hydrophobic surface: 501.737
• Hydrophilic surface: 193.414

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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