PUBCHEM-ZINC03873819

MMsINC code: MMs03082065

• Type: Neutral
• Formula: C₂₂H₂₈N₄O₉
• SMILES: O1C(C(NC(=O)C(N)C(C(C)c2[nH+]cc([O-])cc2)C)C(O)=O)C(O)C(O)C1N1C=CC(O)=CC1=O
• InChI: InChI=1/C22H28N4O9/c1-9(13-4-3-12(28)8-24-13)10(2)15(23)20(32)25-16(22(33)34)19-17(30)18(31)21(35-19)26-6-5-11(27)7-14(26)29/h3-10,15-19,21,27-28,30-31H,23H2,1-2H3,(H,25,32)(H,33,34)/t9-,10+,15-,16-,17+,18-,19+,21+/m0/s1

Potential Energy
Epot(MMFF94)=170.375 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 492.485 g/mol
• logS: -1.0889
• SlogP: -1.4747
• Reactive groups: 0

Topological Properties

• Globularity: 0.0668811
• Sterimol/B1: 2.558
• Sterimol/B2: 2.70106
• Sterimol/B3: 5.37368
• Sterimol/B4: 6.77833
• Sterimol/L: 21.9767

Surface and Volume Properties

• Accessible surface: 734.815
• Positive charged surface: 454.768
• Negative charged surface: 280.046
• Volume: 430.5
• Hydrophobic surface: 348.97
• Hydrophilic surface: 385.845

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 1
• Basic groups: 1
• Chiral centers: 8

Drug- and Lead-like Properties

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