PUBCHEM-ZINC04806315

MMsINC code: MMs03173620

• Type: Neutral
• Formula: C₃₂H₃₂N₂O₄
• SMILES: O(CC)c1ccc(cc1)C(=O)C=1C(N(CCc2c3c([nH]c2)cccc3)C(=O)C=1O)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/h5-16,19-20,29,33,36H,4,17-18H2,1-3H3/t29-/m1/s1

Potential Energy
Epot(MMFF94)=118.584 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 508.618 g/mol
• logS: -7.86382
• SlogP: 6.60647
• Reactive groups: 1

Topological Properties

• Globularity: 0.221589
• Sterimol/B1: 2.91699
• Sterimol/B2: 3.5362
• Sterimol/B3: 9.12514
• Sterimol/B4: 9.41725
• Sterimol/L: 18.7983

Surface and Volume Properties

• Accessible surface: 820.278
• Positive charged surface: 507.994
• Negative charged surface: 308.553
• Volume: 505.125
• Hydrophobic surface: 598.113
• Hydrophilic surface: 222.165

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