PUBCHEM-ZINC04574678

MMsINC code: MMs03136600

• Type: Neutral
• Formula: C₂₈H₄₄N₄O₇
• SMILES: O(Cc1ccccc1)C(=O)CCC(NC(=O)C(NC(=O)C(NC(OC(C)(C)C)=O)C(CC)C)C(C)C)C(=O)N
• InChI: InChI=1/C28H44N4O7/c1-8-18(4)23(32-27(37)39-28(5,6)7)26(36)31-22(17(2)3)25(35)30-20(24(29)34)14-15-21(33)38-16-19-12-10-9-11-13-19/h9-13,17-18,20,22-23H,8,14-16H2,1-7H3,(H2,29,34)(H,30,35)(H,31,36)(H,32,37)/t18-,20-,22-,23+/m0/s1

Potential Energy
Epot(MMFF94)=114.852 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 548.681 g/mol
• logS: -5.68174
• SlogP: 2.8267
• Reactive groups: 1

Topological Properties

• Globularity: 0.0862096
• Sterimol/B1: 3.90505
• Sterimol/B2: 5.10818
• Sterimol/B3: 5.83987
• Sterimol/B4: 9.48831
• Sterimol/L: 20.5452

Surface and Volume Properties

• Accessible surface: 922.01
• Positive charged surface: 604.353
• Negative charged surface: 317.657
• Volume: 543.5
• Hydrophobic surface: 593.169
• Hydrophilic surface: 328.841

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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