NCID-ZINC05372772

MMsINC code: MMs02456531

• Type: Neutral
• Formula: C₁₁H₁₉N₃O₆
• SMILES: O1C(CO)C(O)C(O)C1N1CCC(NC1=O)NC(=O)C
• InChI: InChI=1/C11H19N3O6/c1-5(16)12-7-2-3-14(11(19)13-7)10-9(18)8(17)6(4-15)20-10/h6-10,15,17-18H,2-4H2,1H3,(H,12,16)(H,13,19)/t6-,7+,8+,9+,10-/m0/s1

Potential Energy
Epot(MMFF94)=19.5764 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 289.288 g/mol
• logS: 0.5258
• SlogP: -2.6971
• Reactive groups: 0

Topological Properties

• Globularity: 0.0790316
• Sterimol/B1: 2.84985
• Sterimol/B2: 4.12686
• Sterimol/B3: 4.21113
• Sterimol/B4: 4.22472
• Sterimol/L: 15.4521

Surface and Volume Properties

• Accessible surface: 505.354
• Positive charged surface: 379.437
• Negative charged surface: 125.918
• Volume: 252
• Hydrophobic surface: 269.377
• Hydrophilic surface: 235.977

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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