MDPI-ZINC04261423

MMsINC code: MMs02184628

• Type: Neutral
• Formula: C₃₄H₅₀O₂
• SMILES: OC=1CC2CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC=1C(=O)c1ccccc1)C)C
• InChI: InChI=1/C34H50O2/c1-22(2)10-9-11-23(3)28-16-17-29-26-15-14-25-20-31(35)27(32(36)24-12-7-6-8-13-24)21-34(25,5)30(26)18-19-33(28,29)4/h6-8,12-13,22-23,25-26,28-30,35H,9-11,14-21H2,1-5H3/t23-,25-,26+,28-,29-,30+,33+,34-/m0/s1

Potential Energy
Epot(MMFF94)=244.783 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 490.772 g/mol
• logS: -13.0225
• SlogP: 9.4126
• Reactive groups: 1

Topological Properties

• Globularity: 0.179162
• Sterimol/B1: 2.46796
• Sterimol/B2: 2.93462
• Sterimol/B3: 6.72996
• Sterimol/B4: 10.3453
• Sterimol/L: 15.0144

Surface and Volume Properties

• Accessible surface: 765.707
• Positive charged surface: 513.586
• Negative charged surface: 252.122
• Volume: 525.75
• Hydrophobic surface: 615.795
• Hydrophilic surface: 149.912

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: 0