NCID-ZINC05339021

MMsINC code: MMs02452190

• 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)=159.96 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: 0.0793111
• Sterimol/B1: 2.16641
• Sterimol/B2: 4.27633
• Sterimol/B3: 6.76481
• Sterimol/B4: 7.61076
• Sterimol/L: 23.3056

Surface and Volume Properties

• Accessible surface: 833.272
• Positive charged surface: 623.444
• Negative charged surface: 209.828
• Volume: 548.5
• Hydrophobic surface: 728.401
• Hydrophilic surface: 104.871

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