PUBCHEM-ZINC06308037

MMsINC code: MMs03668943

• Type: Neutral
• Formula: C₂₁H₂₆N₂O₆
• SMILES: o1nc(c2c1CCCC2=O)CCC(=O)C1/C(=N\CCC(O)=O)/CC(CC1=O)(C)C
• InChI: InChI=1/C21H26N2O6/c1-21(2)10-13(22-9-8-18(27)28)19(16(26)11-21)15(25)7-6-12-20-14(24)4-3-5-17(20)29-23-12/h19H,3-11H2,1-2H3,(H,27,28)/b22-13-/t19-/m1/s1

Potential Energy
Epot(MMFF94)=63.1556 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: 0.0832701
• Sterimol/B1: 2.9474
• Sterimol/B2: 4.09822
• Sterimol/B3: 5.14647
• Sterimol/B4: 9.11356
• Sterimol/L: 15.8558

Surface and Volume Properties

• Accessible surface: 663.053
• Positive charged surface: 412.575
• Negative charged surface: 250.478
• Volume: 371.125
• Hydrophobic surface: 421.242
• Hydrophilic surface: 241.811

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