NCID-ZINC05339017

MMsINC code: MMs02452187

• Type: Neutral
• Formula: C₃₅H₅₂O₂
• SMILES: O(C(=O)C1CCCCC1)C1CCc2c(C1)cc1C3CCC(C(\C=C/C(C(C)C)C)C)C3(CCc1c2C)C
• InChI: InChI=1/C35H52O2/c1-22(2)23(3)12-13-24(4)32-16-17-33-31-21-27-20-28(37-34(36)26-10-8-7-9-11-26)14-15-29(27)25(5)30(31)18-19-35(32,33)6/h12-13,21-24,26,28,32-33H,7-11,14-20H2,1-6H3/b13-12-/t23-,24+,28-,32-,33-,35+/m1/s1

Potential Energy
Epot(MMFF94)=169.981 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 504.799 g/mol
• logS: -12.4768
• SlogP: 8.90623
• Reactive groups: 0

Topological Properties

• Globularity: 0.10055
• Sterimol/B1: 1.99168
• Sterimol/B2: 4.69428
• Sterimol/B3: 6.77684
• Sterimol/B4: 8.58459
• Sterimol/L: 22.4344

Surface and Volume Properties

• Accessible surface: 828.732
• Positive charged surface: 623.298
• Negative charged surface: 205.434
• Volume: 546.5
• Hydrophobic surface: 721.526
• Hydrophilic surface: 107.206

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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