NCID-ZINC05941075

MMsINC code: MMs02512365

• Type: Neutral
• Formula: C₃₆H₃₈N₂O₄
• SMILES: O(Cc1ccccc1)c1cc2c3C4C(C5C(c3[nH]c2cc1)C(=O)N(C5=O)c1ccc(OC)cc1)CC(CC4)C(C)(C)C
• InChI: InChI=1/C36H38N2O4/c1-36(2,3)22-10-16-26-27(18-22)31-32(35(40)38(34(31)39)23-11-13-24(41-4)14-12-23)33-30(26)28-19-25(15-17-29(28)37-33)42-20-21-8-6-5-7-9-21/h5-9,11-15,17,19,22,26-27,31-32,37H,10,16,18,20H2,1-4H3/t22-,26+,27-,31-,32+/m1/s1

Potential Energy
Epot(MMFF94)=189.963 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 562.71 g/mol
• logS: -10.1944
• SlogP: 7.8547
• Reactive groups: 0

Topological Properties

• Globularity: 0.0544159
• Sterimol/B1: 2.18016
• Sterimol/B2: 4.02294
• Sterimol/B3: 5.96735
• Sterimol/B4: 9.51673
• Sterimol/L: 24.9137

Surface and Volume Properties

• Accessible surface: 879.901
• Positive charged surface: 556.26
• Negative charged surface: 318.824
• Volume: 551.875
• Hydrophobic surface: 738.564
• Hydrophilic surface: 141.337

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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