PUBCHEM-ZINC03934005

MMsINC code: MMs03084811

• Type: Neutral
• Formula: C₃₁H₃₉NO₂
• SMILES: OC1(CCC2C3C(=C4C(=CC(=O)CC4)CC3)C(CC12C)c1ccc(N(C(C)C)C)cc1)C#CC
• InChI: InChI=1/C31H39NO2/c1-6-16-31(34)17-15-28-26-13-9-22-18-24(33)12-14-25(22)29(26)27(19-30(28,31)4)21-7-10-23(11-8-21)32(5)20(2)3/h7-8,10-11,18,20,26-28,34H,9,12-15,17,19H2,1-5H3/t26-,27+,28-,30-,31-/m0/s1

Potential Energy
Epot(MMFF94)=209.126 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 457.658 g/mol
• logS: -6.70748
• SlogP: 6.18511
• Reactive groups: 1

Topological Properties

• Globularity: 0.225855
• Sterimol/B1: 2.44614
• Sterimol/B2: 2.49562
• Sterimol/B3: 6.90454
• Sterimol/B4: 11.5611
• Sterimol/L: 16.0847

Surface and Volume Properties

• Accessible surface: 745.736
• Positive charged surface: 513.091
• Negative charged surface: 232.645
• Volume: 474.625
• Hydrophobic surface: 600.269
• Hydrophilic surface: 145.467

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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