ALFAAESAR-ZINC05226658

MMsINC code: MMs00025590

• Type: Neutral
• Formula: C₃₄H₅₀O₂
• SMILES: O(C(=O)c1ccccc1)C1CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C34H50O2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h6-8,12-14,23-24,27-31H,9-11,15-22H2,1-5H3/t24-,27+,28-,29+,30-,31-,33+,34-/m1/s1

Potential Energy
Epot(MMFF94)=413.435 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 490.772 g/mol
• logS: -12.7156
• SlogP: 9.2534
• Reactive groups: 0

Topological Properties

• Globularity: 0.202341
• Sterimol/B1: 2.19936
• Sterimol/B2: 4.4632
• Sterimol/B3: 4.90759
• Sterimol/B4: 11.8114
• Sterimol/L: 17.1698

Surface and Volume Properties

• Accessible surface: 762.039
• Positive charged surface: 524.502
• Negative charged surface: 237.538
• Volume: 522.75
• Hydrophobic surface: 640.569
• Hydrophilic surface: 121.47

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: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0