PUBCHEM-ZINC04826615

MMsINC code: MMs03176187

• Type: Neutral
• Formula: C₂₈H₄₆O₂
• SMILES: OC(=O)C1CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C28H46O2/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-21-17-20(26(29)30)13-15-27(21,4)25(22)14-16-28(23,24)5/h9,18-20,22-25H,6-8,10-17H2,1-5H3,(H,29,30)/t19-,20-,22+,23-,24-,25+,27-,28+/m0/s1

Potential Energy
Epot(MMFF94)=222.493 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.674 g/mol
• logS: -10.6053
• SlogP: 7.7286
• Reactive groups: 0

Topological Properties

• Globularity: 0.0880063
• Sterimol/B1: 2.42219
• Sterimol/B2: 3.86106
• Sterimol/B3: 4.22177
• Sterimol/B4: 8.99327
• Sterimol/L: 18.4686

Surface and Volume Properties

• Accessible surface: 680.559
• Positive charged surface: 497.984
• Negative charged surface: 182.575
• Volume: 447
• Hydrophobic surface: 509.447
• Hydrophilic surface: 171.112

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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: 1