PUBCHEM-ZINC04574644

MMsINC code: MMs03136589

• Type: Neutral
• Formula: C₂₈H₄₄N₄O₇
• SMILES: O(Cc1ccccc1)C(=O)CCC(NC(=O)C(NC(=O)C(NC(OC(C)(C)C)=O)C(C)C)CC(C)C)C(=O)N
• InChI: InChI=1/C28H44N4O7/c1-17(2)15-21(31-26(36)23(18(3)4)32-27(37)39-28(5,6)7)25(35)30-20(24(29)34)13-14-22(33)38-16-19-11-9-8-10-12-19/h8-12,17-18,20-21,23H,13-16H2,1-7H3,(H2,29,34)(H,30,35)(H,31,36)(H,32,37)/t20-,21-,23+/m0/s1

Potential Energy
Epot(MMFF94)=128.127 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 548.681 g/mol
• logS: -5.99519
• SlogP: 2.8267
• Reactive groups: 1

Topological Properties

• Globularity: 0.100508
• Sterimol/B1: 3.75603
• Sterimol/B2: 5.1323
• Sterimol/B3: 6.73562
• Sterimol/B4: 8.31272
• Sterimol/L: 24.2662

Surface and Volume Properties

• Accessible surface: 932.315
• Positive charged surface: 629.891
• Negative charged surface: 302.424
• Volume: 541
• Hydrophobic surface: 625.505
• Hydrophilic surface: 306.81

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