BACHEM-ZINC01888747

MMsINC code: MMs00482642

• Type: Neutral
• Formula: C₉H₁₆N₂O₆
• SMILES: OC(C(NC(=O)C(N)CCC(O)=O)C(O)=O)C
• InChI: InChI=1/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1

Potential Energy
Epot(MMFF94)=48.4099 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 248.235 g/mol
• logS: 0.34549
• SlogP: -1.8713
• Reactive groups: 0

Topological Properties

• Globularity: 0.0487014
• Sterimol/B1: 2.79566
• Sterimol/B2: 3.11529
• Sterimol/B3: 3.87329
• Sterimol/B4: 4.82201
• Sterimol/L: 14.4319

Surface and Volume Properties

• Accessible surface: 456.577
• Positive charged surface: 297.663
• Negative charged surface: 158.914
• Volume: 216
• Hydrophobic surface: 144.226
• Hydrophilic surface: 312.351

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