NCID-ZINC05706989

MMsINC code: MMs02487815

• Type: Neutral
• Formula: C₁₁H₁₉N₃O₆
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(N)CCC(O)=O)C)C
• InChI: InChI=1/C11H19N3O6/c1-5(9(17)14-6(2)11(19)20)13-10(18)7(12)3-4-8(15)16/h5-7H,3-4,12H2,1-2H3,(H,13,18)(H,14,17)(H,15,16)(H,19,20)/t5-,6-,7+/m0/s1

Potential Energy
Epot(MMFF94)=42.8647 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 289.288 g/mol
• logS: -0.35683
• SlogP: -1.7275
• Reactive groups: 0

Topological Properties

• Globularity: 0.0803963
• Sterimol/B1: 2.19654
• Sterimol/B2: 3.09153
• Sterimol/B3: 5.18716
• Sterimol/B4: 5.35635
• Sterimol/L: 17.1453

Surface and Volume Properties

• Accessible surface: 540.992
• Positive charged surface: 350.219
• Negative charged surface: 190.772
• Volume: 257.75
• Hydrophobic surface: 188.763
• Hydrophilic surface: 352.229

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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