BACHEM-ZINC02561113

MMsINC code: MMs00484185

• Type: Neutral
• Formula: C₉H₁₆N₂O₆
• SMILES: OC(C(N)C(=O)NC(CCC(O)=O)C(O)=O)C
• InChI: InChI=1/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)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)=50.0404 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: 0.0979606
• Sterimol/B1: 2.25164
• Sterimol/B2: 3.57665
• Sterimol/B3: 4.57363
• Sterimol/B4: 6.4313
• Sterimol/L: 12.9915

Surface and Volume Properties

• Accessible surface: 454.903
• Positive charged surface: 291.234
• Negative charged surface: 163.669
• Volume: 215.375
• Hydrophobic surface: 144.592
• Hydrophilic surface: 310.311

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