PUBCHEM-ZINC06303470

MMsINC code: MMs03668319

• Type: Neutral
• Formula: C₂₂H₂₈N₂O₆
• SMILES: o1nc(c2c1CCCC2=O)CCC(=O)C1/C(=N\CCCCCC(O)=O)/CCCC1=O
• InChI: InChI=1/C22H28N2O6/c25-16-7-4-6-14(23-13-3-1-2-10-20(28)29)21(16)18(27)12-11-15-22-17(26)8-5-9-19(22)30-24-15/h21H,1-13H2,(H,28,29)/b23-14-/t21-/m0/s1

Potential Energy
Epot(MMFF94)=52.2403 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.474 g/mol
• logS: -2.26931
• SlogP: 3.15044
• Reactive groups: 1

Topological Properties

• Globularity: 0.0776973
• Sterimol/B1: 2.95879
• Sterimol/B2: 4.07448
• Sterimol/B3: 5.29301
• Sterimol/B4: 9.5293
• Sterimol/L: 18.2957

Surface and Volume Properties

• Accessible surface: 721.476
• Positive charged surface: 476.098
• Negative charged surface: 245.378
• Volume: 392.5
• Hydrophobic surface: 503.291
• Hydrophilic surface: 218.185

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1