PUBCHEM-ZINC00014545

MMsINC code: MMs02626582

• Type: Neutral
• Formula: C₁₂H₁₈N₂O₅
• SMILES: O1C(CO)C(O)CC1N1C=C(C(C)C)C(=O)NC1=O
• InChI: InChI=1/C12H18N2O5/c1-6(2)7-4-14(12(18)13-11(7)17)10-3-8(16)9(5-15)19-10/h4,6,8-10,15-16H,3,5H2,1-2H3,(H,13,17,18)/t8-,9+,10+/m1/s1

Potential Energy
Epot(MMFF94)=22.3247 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 270.285 g/mol
• logS: -1.32335
• SlogP: -0.4537
• Reactive groups: 0

Topological Properties

• Globularity: 0.0911507
• Sterimol/B1: 2.46911
• Sterimol/B2: 4.12736
• Sterimol/B3: 4.71532
• Sterimol/B4: 6.02286
• Sterimol/L: 12.7366

Surface and Volume Properties

• Accessible surface: 484.409
• Positive charged surface: 341.958
• Negative charged surface: 142.451
• Volume: 243
• Hydrophobic surface: 244.636
• Hydrophilic surface: 239.773

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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