CHEMSTAR-ZINC04048091

MMsINC code: MMs01090422

• Type: Neutral
• Formula: C₃₂H₄₀N₂O₄
• SMILES: O(C)c1ccc(cc1)C1CC(=O)C2=C(N=C(C)C(C(OCC(C)C)=O)C2c2ccc(N(CC)CC)cc2)C1
• InChI: InChI=1/C32H40N2O4/c1-7-34(8-2)25-13-9-23(10-14-25)30-29(32(36)38-19-20(3)4)21(5)33-27-17-24(18-28(35)31(27)30)22-11-15-26(37-6)16-12-22/h9-16,20,24,29-30H,7-8,17-19H2,1-6H3/t24-,29+,30-/m1/s1

Potential Energy
Epot(MMFF94)=121.27 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 516.682 g/mol
• logS: -5.93332
• SlogP: 6.3157
• Reactive groups: 1

Topological Properties

• Globularity: 0.122937
• Sterimol/B1: 2.50094
• Sterimol/B2: 7.12465
• Sterimol/B3: 7.65704
• Sterimol/B4: 9.61136
• Sterimol/L: 18.6071

Surface and Volume Properties

• Accessible surface: 873.586
• Positive charged surface: 615.964
• Negative charged surface: 257.621
• Volume: 528.75
• Hydrophobic surface: 706.174
• Hydrophilic surface: 167.412

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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