PUBCHEM-ZINC04787871

MMsINC code: MMs03171324

• Type: Neutral
• Formula: C₁₀H₁₈N₂O₆
• SMILES: O1C(CO)C(O)C(NC(=O)C)C(NC(=O)C)C1O
• InChI: InChI=1/C10H18N2O6/c1-4(14)11-7-8(12-5(2)15)10(17)18-6(3-13)9(7)16/h6-10,13,16-17H,3H2,1-2H3,(H,11,14)(H,12,15)/t6-,7+,8-,9+,10-/m1/s1

Potential Energy
Epot(MMFF94)=61.0864 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 262.262 g/mol
• logS: 0.48501
• SlogP: -2.9338
• Reactive groups: 0

Topological Properties

• Globularity: 0.184264
• Sterimol/B1: 2.43493
• Sterimol/B2: 2.74564
• Sterimol/B3: 4.55088
• Sterimol/B4: 8.10965
• Sterimol/L: 12.9224

Surface and Volume Properties

• Accessible surface: 469.944
• Positive charged surface: 320.593
• Negative charged surface: 149.352
• Volume: 231.625
• Hydrophobic surface: 256.703
• Hydrophilic surface: 213.241

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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