NCID-ZINC05029297

MMsINC code: MMs02430031

• Type: Neutral
• Formula: C₂₆H₄₂O₄
• SMILES: OC(=O)C1=CC2C(CCC3(C2CCC3C(CCCC(C)C)C)C)C1(CCC(O)=O)C
• InChI: InChI=1/C26H42O4/c1-16(2)7-6-8-17(3)19-9-10-20-18-15-22(24(29)30)26(5,14-12-23(27)28)21(18)11-13-25(19,20)4/h15-21H,6-14H2,1-5H3,(H,27,28)(H,29,30)/t17-,18+,19-,20-,21+,25+,26-/m0/s1

Potential Energy
Epot(MMFF94)=221.622 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.618 g/mol
• logS: -9.35189
• SlogP: 6.4032
• Reactive groups: 0

Topological Properties

• Globularity: 0.129088
• Sterimol/B1: 2.82381
• Sterimol/B2: 3.09495
• Sterimol/B3: 6.34183
• Sterimol/B4: 7.1985
• Sterimol/L: 18.131

Surface and Volume Properties

• Accessible surface: 689.29
• Positive charged surface: 472.221
• Negative charged surface: 217.069
• Volume: 432.5
• Hydrophobic surface: 421.785
• Hydrophilic surface: 267.505

Pharmacophoric Properties

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