PUBCHEM-ZINC04565392

MMsINC code: MMs03134802

• Type: Neutral
• Formula: C₂₆H₃₃NO₃
• SMILES: O=C/1c2c(N\C\1=C/C1C3C(CCC1(C(O)=O)C)C1(C(CC3)CCCC1)C)cccc2
• InChI: InChI=1/C26H33NO3/c1-25-13-6-5-7-16(25)10-11-17-19(25)12-14-26(2,24(29)30)20(17)15-22-23(28)18-8-3-4-9-21(18)27-22/h3-4,8-9,15-17,19-20,27H,5-7,10-14H2,1-2H3,(H,29,30)/b22-15-/t16-,17-,19+,20-,25-,26-/m1/s1

Potential Energy
Epot(MMFF94)=144.051 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.554 g/mol
• logS: -8.2462
• SlogP: 5.9023
• Reactive groups: 1

Topological Properties

• Globularity: 0.139687
• Sterimol/B1: 2.62169
• Sterimol/B2: 4.91665
• Sterimol/B3: 5.85705
• Sterimol/B4: 6.43622
• Sterimol/L: 16.3557

Surface and Volume Properties

• Accessible surface: 626.712
• Positive charged surface: 414.535
• Negative charged surface: 212.177
• Volume: 404
• Hydrophobic surface: 478.01
• Hydrophilic surface: 148.702

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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