PUBCHEM-ZINC04806315

MMsINC code: MMs03173621

• Type: Tautomer
• Formula: C₃₂H₃₂N₂O₄
• SMILES: O(CC)c1ccc(cc1)/C(/O)=C\1/C(N(CCc2c3c([nH]c2)cccc3)C(=O)C/1=O)c1ccc(cc1)C(C)C
• InChI: InChI=1/C32H32N2O4/c1-4-38-25-15-13-23(14-16-25)30(35)28-29(22-11-9-21(10-12-22)20(2)3)34(32(37)31(28)36)18-17-24-19-33-27-8-6-5-7-26(24)27/h5-16,19-20,29,33,35H,4,17-18H2,1-3H3/b30-28-/t29-/m1/s1

Potential Energy
Epot(MMFF94)=127.248 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 508.618 g/mol
• logS: -7.86382
• SlogP: 6.44987
• Reactive groups: 1

Topological Properties

• Globularity: 0.236065
• Sterimol/B1: 2.62739
• Sterimol/B2: 3.2239
• Sterimol/B3: 7.83289
• Sterimol/B4: 9.6505
• Sterimol/L: 17.8307

Surface and Volume Properties

• Accessible surface: 777.033
• Positive charged surface: 487.472
• Negative charged surface: 285.271
• Volume: 501.5
• Hydrophobic surface: 549.767
• Hydrophilic surface: 227.266

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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