PUBCHEM-ZINC06135121

MMsINC code: MMs03555254

• Type: Neutral
• Formula: C₃₂H₄₆N₄O₆
• SMILES: O(Cc1ccccc1)c1ccc(cc1)CC(NC(OC(C)(C)C)=O)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)N
• InChI: InChI=1/C32H46N4O6/c1-20(2)17-25(28(33)37)34-30(39)27(21(3)4)36-29(38)26(35-31(40)42-32(5,6)7)18-22-13-15-24(16-14-22)41-19-23-11-9-8-10-12-23/h8-16,20-21,25-27H,17-19H2,1-7H3,(H2,33,37)(H,34,39)(H,35,40)(H,36,38)/t25-,26-,27-/m1/s1

Potential Energy
Epot(MMFF94)=156.155 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 582.742 g/mol
• logS: -7.38308
• SlogP: 4.12477
• Reactive groups: 0

Topological Properties

• Globularity: 0.0993317
• Sterimol/B1: 2.78298
• Sterimol/B2: 3.16056
• Sterimol/B3: 7.84112
• Sterimol/B4: 10.7604
• Sterimol/L: 23.1226

Surface and Volume Properties

• Accessible surface: 974.488
• Positive charged surface: 632.352
• Negative charged surface: 342.136
• Volume: 585.5
• Hydrophobic surface: 690.507
• Hydrophilic surface: 283.981

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