CHEMSTAR-ZINC04046308

MMsINC code: MMs01089664

• Type: Neutral
• Formula: C₂₉H₃₄N₂O₄
• SMILES: O(CCOC(=O)C1C(C2=C(N=C1C)CC(CC2=O)(C)C)c1ccc(N(C)C)cc1)c1ccccc1
• InChI: InChI=1/C29H34N2O4/c1-19-25(28(33)35-16-15-34-22-9-7-6-8-10-22)26(20-11-13-21(14-12-20)31(4)5)27-23(30-19)17-29(2,3)18-24(27)32/h6-14,25-26H,15-18H2,1-5H3/t25-,26+/m0/s1

Potential Energy
Epot(MMFF94)=129.963 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 474.601 g/mol
• logS: -5.87077
• SlogP: 5.1923
• Reactive groups: 1

Topological Properties

• Globularity: 0.0897691
• Sterimol/B1: 2.41887
• Sterimol/B2: 6.12743
• Sterimol/B3: 6.49983
• Sterimol/B4: 8.04373
• Sterimol/L: 19.5493

Surface and Volume Properties

• Accessible surface: 801.623
• Positive charged surface: 565.883
• Negative charged surface: 235.739
• Volume: 473.375
• Hydrophobic surface: 708.664
• Hydrophilic surface: 92.959

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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: 1
• Oprea's lead like rule: 0