PUBCHEM-ZINC06470891

MMsINC code: MMs03751881

• Type: Ionized
• Formula: C₂₁H₂₅N₂O₆-
• SMILES: o1nc(c2c1CCCC2=O)CCC(=O)C1/C(=N\C(C(=O)[O-])C)/CC(CC1=O)(C)C
• InChI: InChI=1/C21H26N2O6/c1-11(20(27)28)22-13-9-21(2,3)10-16(26)18(13)15(25)8-7-12-19-14(24)5-4-6-17(19)29-23-12/h11,18H,4-10H2,1-3H3,(H,27,28)/p-1/b22-13-/t11-,18-/m0/s1

Potential Energy
Epot(MMFF94)=61.9741 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 401.439 g/mol
• logS: -3.40018
• SlogP: 1.27994
• Reactive groups: 1

Topological Properties

• Globularity: 0.118261
• Sterimol/B1: 2.49456
• Sterimol/B2: 3.67744
• Sterimol/B3: 5.06066
• Sterimol/B4: 7.77722
• Sterimol/L: 16.247

Surface and Volume Properties

• Accessible surface: 628.068
• Positive charged surface: 380.602
• Negative charged surface: 247.466
• Volume: 375.875
• Hydrophobic surface: 411.059
• Hydrophilic surface: 217.009

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 5
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1