NCID-ZINC04963307

MMsINC code: MMs02419956

• Type: Neutral
• Formula: C₃₆H₅₄O₂
• SMILES: O(C(=O)c1ccccc1)C1CCC2(C(=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC23)C)C1(C)C)C
• InChI: InChI=1/C36H54O2/c1-24(2)12-11-13-25(3)28-17-18-29-27-16-19-31-34(4,5)32(38-33(37)26-14-9-8-10-15-26)21-23-36(31,7)30(27)20-22-35(28,29)6/h8-10,14-15,19,24-25,27-30,32H,11-13,16-18,20-23H2,1-7H3/t25-,27+,28+,29-,30+,32-,35+,36+/m0/s1

Potential Energy
Epot(MMFF94)=220.034 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 518.826 g/mol
• logS: -13.1191
• SlogP: 9.8895
• Reactive groups: 0

Topological Properties

• Globularity: 0.0570803
• Sterimol/B1: 3.92199
• Sterimol/B2: 4.42532
• Sterimol/B3: 5.23225
• Sterimol/B4: 8.62403
• Sterimol/L: 20.5492

Surface and Volume Properties

• Accessible surface: 835.158
• Positive charged surface: 577.425
• Negative charged surface: 257.733
• Volume: 563
• Hydrophobic surface: 693.986
• Hydrophilic surface: 141.172

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0