BACHEM-ZINC02560984

MMsINC code: MMs00484083

• Type: Neutral
• Formula: C₁₀H₁₈N₂O₅
• SMILES: OC(=O)C(NC(=O)C(N)C(CC)C)CC(O)=O
• InChI: InChI=1/C10H18N2O5/c1-3-5(2)8(11)9(15)12-6(10(16)17)4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t5-,6+,8-/m1/s1

Potential Energy
Epot(MMFF94)=41.8162 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 246.263 g/mol
• logS: -0.57404
• SlogP: -0.5961
• Reactive groups: 0

Topological Properties

• Globularity: 0.0751136
• Sterimol/B1: 2.98425
• Sterimol/B2: 3.07559
• Sterimol/B3: 4.52177
• Sterimol/B4: 5.60243
• Sterimol/L: 13.1955

Surface and Volume Properties

• Accessible surface: 455.521
• Positive charged surface: 303.298
• Negative charged surface: 152.223
• Volume: 225.25
• Hydrophobic surface: 177.26
• Hydrophilic surface: 278.261

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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