IBS-ZINC02106181

MMsINC code: MMs01786354

• Type: Neutral
• Formula: C₃₆H₄₄O
• SMILES: O=C1CCC2(C3C(C4CCC(C(CC=C(c5ccccc5)c5ccccc5)C)C4(CC3)C)CCC2=C1)C
• InChI: InChI=1/C36H44O/c1-25(14-16-30(26-10-6-4-7-11-26)27-12-8-5-9-13-27)32-18-19-33-31-17-15-28-24-29(37)20-22-35(28,2)34(31)21-23-36(32,33)3/h4-13,16,24-25,31-34H,14-15,17-23H2,1-3H3/t25-,31+,32-,33+,34-,35-,36+/m0/s1

Potential Energy
Epot(MMFF94)=272.108 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 492.747 g/mol
• logS: -12.841
• SlogP: 9.10989
• Reactive groups: 1

Topological Properties

• Globularity: 0.284661
• Sterimol/B1: 2.87826
• Sterimol/B2: 3.02589
• Sterimol/B3: 7.94045
• Sterimol/B4: 8.81799
• Sterimol/L: 16.0655

Surface and Volume Properties

• Accessible surface: 731.76
• Positive charged surface: 464.368
• Negative charged surface: 267.391
• Volume: 520.25
• Hydrophobic surface: 640.252
• Hydrophilic surface: 91.508

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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