BACHEM-ZINC02560824

MMsINC code: MMs00483935

• Type: Neutral
• Formula: C₁₀H₁₆N₂O₆
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C)C)CCC(O)=O
• InChI: InChI=1/C10H16N2O6/c1-5(11-6(2)13)9(16)12-7(10(17)18)3-4-8(14)15/h5,7H,3-4H2,1-2H3,(H,11,13)(H,12,16)(H,14,15)(H,17,18)/t5-,7-/m0/s1

Potential Energy
Epot(MMFF94)=27.752 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 260.246 g/mol
• logS: -0.34562
• SlogP: -1.0548
• Reactive groups: 0

Topological Properties

• Globularity: 0.0981784
• Sterimol/B1: 2.06831
• Sterimol/B2: 4.91783
• Sterimol/B3: 4.93532
• Sterimol/B4: 5.42881
• Sterimol/L: 14.5261

Surface and Volume Properties

• Accessible surface: 491.835
• Positive charged surface: 302.887
• Negative charged surface: 188.948
• Volume: 227.875
• Hydrophobic surface: 209.585
• Hydrophilic surface: 282.25

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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