PUBCHEM-ZINC05102984

MMsINC code: MMs03200580

• Type: Neutral
• Formula: C₂₃H₂₆N₂O₄
• SMILES: OC(=O)C(NC(=O)/C(/NC(=O)c1ccc(cc1)C)=C/c1ccccc1)C(CC)C
• InChI: InChI=1/C23H26N2O4/c1-4-16(3)20(23(28)29)25-22(27)19(14-17-8-6-5-7-9-17)24-21(26)18-12-10-15(2)11-13-18/h5-14,16,20H,4H2,1-3H3,(H,24,26)(H,25,27)(H,28,29)/b19-14+/t16-,20-/m0/s1

Potential Energy
Epot(MMFF94)=128.231 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.471 g/mol
• logS: -5.75858
• SlogP: 3.38142
• Reactive groups: 0

Topological Properties

• Globularity: 0.0544753
• Sterimol/B1: 3.29064
• Sterimol/B2: 3.45028
• Sterimol/B3: 4.19676
• Sterimol/B4: 8.60124
• Sterimol/L: 17.8126

Surface and Volume Properties

• Accessible surface: 662.765
• Positive charged surface: 407.538
• Negative charged surface: 255.226
• Volume: 388.375
• Hydrophobic surface: 519.614
• Hydrophilic surface: 143.151

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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