CHEMSTAR-ZINC04046173

MMsINC code: MMs01089614

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=127.242 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: 0.116716
• Sterimol/B1: 2.53473
• Sterimol/B2: 4.86279
• Sterimol/B3: 6.83921
• Sterimol/B4: 8.77529
• Sterimol/L: 20.1197

Surface and Volume Properties

• Accessible surface: 831.911
• Positive charged surface: 566.491
• Negative charged surface: 265.421
• Volume: 512.75
• Hydrophobic surface: 690.005
• Hydrophilic surface: 141.906

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