NCID-ZINC04983478

MMsINC code: MMs02423770

• Type: Neutral
• Formula: C₃₇H₅₂N₄O₄
• SMILES: Oc1ccc(cc1)CC(N)C(=O)NC1CCC2C3C(CCC12C)C1(C(CC(NC(=O)C(N)Cc2ccc(O)cc2)CC1)CC3)C
• InChI: InChI=1/C37H52N4O4/c1-36-17-15-25(40-34(44)31(38)19-22-3-8-26(42)9-4-22)21-24(36)7-12-28-29-13-14-33(37(29,2)18-16-30(28)36)41-35(45)32(39)20-23-5-10-27(43)11-6-23/h3-6,8-11,24-25,28-33,42-43H,7,12-21,38-39H2,1-2H3,(H,40,44)(H,41,45)/t24-,25-,28-,29+,30-,31+,32+,33-,36-,37+/m0/s1

Potential Energy
Epot(MMFF94)=209.291 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 616.847 g/mol
• logS: -7.7202
• SlogP: 4.54984
• Reactive groups: 0

Topological Properties

• Globularity: 0.0411379
• Sterimol/B1: 3.67539
• Sterimol/B2: 4.79164
• Sterimol/B3: 6.47767
• Sterimol/B4: 6.59694
• Sterimol/L: 27.5904

Surface and Volume Properties

• Accessible surface: 967.005
• Positive charged surface: 661.233
• Negative charged surface: 305.772
• Volume: 616.5
• Hydrophobic surface: 682.676
• Hydrophilic surface: 284.329

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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