PUBCHEM-ZINC06308605

MMsINC code: MMs03669292

• Type: Neutral
• Formula: C₂₁H₂₆N₂O₆
• SMILES: o1nc(c2c1CC(CC2=O)(C)C)CCC(=O)C1/C(=N\CCC(O)=O)/CCCC1=O
• InChI: InChI=1/C21H26N2O6/c1-21(2)10-16(26)20-13(23-29-17(20)11-21)6-7-15(25)19-12(4-3-5-14(19)24)22-9-8-18(27)28/h19H,3-11H2,1-2H3,(H,27,28)/b22-12-/t19-/m0/s1

Potential Energy
Epot(MMFF94)=66.1279 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.447 g/mol
• logS: -2.69444
• SlogP: 2.61624
• Reactive groups: 1

Topological Properties

• Globularity: 0.0880858
• Sterimol/B1: 3.19257
• Sterimol/B2: 5.25693
• Sterimol/B3: 5.77551
• Sterimol/B4: 6.45104
• Sterimol/L: 16.8991

Surface and Volume Properties

• Accessible surface: 664.799
• Positive charged surface: 410.226
• Negative charged surface: 254.573
• Volume: 374.125
• Hydrophobic surface: 419.878
• Hydrophilic surface: 244.921

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