PUBCHEM-ZINC06471079

MMsINC code: MMs03751950

• Type: Ionized
• Formula: C₂₁H₂₅N₂O₆-
• 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)/p-1/b22-12-/t11-/m1/s1

Potential Energy
Epot(MMFF94)=58.6854 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 401.439 g/mol
• logS: -3.40018
• SlogP: 1.27994
• Reactive groups: 0

Topological Properties

• Globularity: 0.0957819
• Sterimol/B1: 2.29656
• Sterimol/B2: 3.51128
• Sterimol/B3: 4.51216
• Sterimol/B4: 10.0526
• Sterimol/L: 16.2484

Surface and Volume Properties

• Accessible surface: 647.346
• Positive charged surface: 399.935
• Negative charged surface: 247.411
• Volume: 374.625
• Hydrophobic surface: 428.933
• Hydrophilic surface: 218.413

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 5
• Acid groups: 2
• 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