PUBCHEM-ZINC06471083

MMsINC code: MMs03751966

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

Potential Energy
Epot(MMFF94)=60.8974 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: 0.0922742
• Sterimol/B1: 2.56216
• Sterimol/B2: 2.56527
• Sterimol/B3: 5.56732
• Sterimol/B4: 7.8436
• Sterimol/L: 16.0638

Surface and Volume Properties

• Accessible surface: 630.024
• Positive charged surface: 367.142
• Negative charged surface: 262.883
• Volume: 374
• Hydrophobic surface: 396.73
• Hydrophilic surface: 233.294

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