PUBCHEM-ZINC06135073

MMsINC code: MMs03555222

• 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)=171.325 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: 0.114527
• Sterimol/B1: 4.08128
• Sterimol/B2: 6.28176
• Sterimol/B3: 7.94589
• Sterimol/B4: 8.9409
• Sterimol/L: 23.4772

Surface and Volume Properties

• Accessible surface: 1033.86
• Positive charged surface: 642.409
• Negative charged surface: 391.448
• Volume: 627.375
• Hydrophobic surface: 779.139
• Hydrophilic surface: 254.721

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