CHEMSTAR-ZINC04046179

MMsINC code: MMs01089619

• Type: Neutral
• Formula: C₃₁H₃₈N₂O₄
• SMILES: O(CCOC(=O)C1C(C2=C(N=C1C)CC(CC2=O)(C)C)c1ccc(N(CC)CC)cc1)c1ccccc1
• InChI: InChI=1/C31H38N2O4/c1-6-33(7-2)23-15-13-22(14-16-23)28-27(30(35)37-18-17-36-24-11-9-8-10-12-24)21(3)32-25-19-31(4,5)20-26(34)29(25)28/h8-16,27-28H,6-7,17-20H2,1-5H3/t27-,28+/m0/s1

Potential Energy
Epot(MMFF94)=126.544 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 502.655 g/mol
• logS: -6.52519
• SlogP: 5.9725
• Reactive groups: 1

Topological Properties

• Globularity: 0.0942215
• Sterimol/B1: 2.37135
• Sterimol/B2: 2.52104
• Sterimol/B3: 6.40941
• Sterimol/B4: 11.9811
• Sterimol/L: 20.5371

Surface and Volume Properties

• Accessible surface: 843.696
• Positive charged surface: 575.554
• Negative charged surface: 268.142
• Volume: 509
• Hydrophobic surface: 694.446
• Hydrophilic surface: 149.25

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: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0