PUBCHEM-ZINC06470881

MMsINC code: MMs03751846

• Type: Neutral
• Formula: C₂₁H₂₆N₂O₆
• SMILES: o1nc(c2c1CCCC2=O)CC\C(=N\C(C(O)=O)C)\C1C(=O)CC(CC1=O)(C)C
• InChI: InChI=1/C21H26N2O6/c1-11(20(27)28)22-12(18-15(25)9-21(2,3)10-16(18)26)7-8-13-19-14(24)5-4-6-17(19)29-23-13/h11,18H,4-10H2,1-3H3,(H,27,28)/b22-12-/t11-/m0/s1

Potential Energy
Epot(MMFF94)=95.8098 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.447 g/mol
• logS: -3.13973
• SlogP: 2.61464
• Reactive groups: 0

Topological Properties

• Globularity: 0.139539
• Sterimol/B1: 2.96674
• Sterimol/B2: 3.38171
• Sterimol/B3: 5.17723
• Sterimol/B4: 9.59317
• Sterimol/L: 14.8421

Surface and Volume Properties

• Accessible surface: 648.293
• Positive charged surface: 405.826
• Negative charged surface: 242.467
• Volume: 371.875
• Hydrophobic surface: 407.86
• Hydrophilic surface: 240.433

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