PUBCHEM-ZINC03873821

MMsINC code: MMs03082069

• 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)=172.527 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: 0.111124
• Sterimol/B1: 2.33912
• Sterimol/B2: 4.2137
• Sterimol/B3: 6.7207
• Sterimol/B4: 7.81596
• Sterimol/L: 17.7057

Surface and Volume Properties

• Accessible surface: 705.546
• Positive charged surface: 430.065
• Negative charged surface: 275.481
• Volume: 426.25
• Hydrophobic surface: 335.168
• Hydrophilic surface: 370.378

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