PUBCHEM-ZINC06190499

MMsINC code: MMs03590719

• Type: Neutral
• Formula: C₃₆H₄₆N₄O₆
• SMILES: O(Cc1ccccc1)c1ccc(cc1)CC(NC(OC(C)(C)C)=O)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)N
• InChI: InChI=1/C36H46N4O6/c1-24(2)20-30(33(42)38-29(32(37)41)21-25-12-8-6-9-13-25)39-34(43)31(40-35(44)46-36(3,4)5)22-26-16-18-28(19-17-26)45-23-27-14-10-7-11-15-27/h6-19,24,29-31H,20-23H2,1-5H3,(H2,37,41)(H,38,42)(H,39,43)(H,40,44)/t29-,30+,31+/m0/s1

Potential Energy
Epot(MMFF94)=177.542 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 630.786 g/mol
• logS: -8.4817
• SlogP: 4.71144
• Reactive groups: 0

Topological Properties

• Globularity: 0.0866283
• Sterimol/B1: 4.86826
• Sterimol/B2: 5.04751
• Sterimol/B3: 6.66916
• Sterimol/B4: 8.56974
• Sterimol/L: 23.7998

Surface and Volume Properties

• Accessible surface: 1009.65
• Positive charged surface: 630.363
• Negative charged surface: 379.286
• Volume: 629.375
• Hydrophobic surface: 754.405
• Hydrophilic surface: 255.245

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0