PUBCHEM-ZINC06471083

MMsINC code: MMs03751964

• Type: Neutral
• Formula: C₂₁H₂₆N₂O₆
• SMILES: o1nc(c2c1CC(CC2=O)(C)C)CC\C(=N/C(C(O)=O)C)\C1C(=O)CCCC1=O
• InChI: InChI=1/C21H26N2O6/c1-11(20(27)28)22-12(18-14(24)5-4-6-15(18)25)7-8-13-19-16(26)9-21(2,3)10-17(19)29-23-13/h11,18H,4-10H2,1-3H3,(H,27,28)/b22-12+/t11-/m1/s1

Potential Energy
Epot(MMFF94)=100.618 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: 0.0846829
• Sterimol/B1: 2.26276
• Sterimol/B2: 3.63763
• Sterimol/B3: 5.23119
• Sterimol/B4: 8.73838
• Sterimol/L: 15.7929

Surface and Volume Properties

• Accessible surface: 643.904
• Positive charged surface: 402.723
• Negative charged surface: 241.181
• Volume: 372
• Hydrophobic surface: 410.477
• Hydrophilic surface: 233.427

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