PUBCHEM-ZINC05884157

MMsINC code: MMs03427908

• Type: Neutral
• Formula: C₈H₁₆N₂O₆
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1(O)N
• InChI: InChI=1/C8H16N2O6/c1-3(12)10-7-6(14)5(13)4(2-11)16-8(7,9)15/h4-7,11,13-15H,2,9H2,1H3,(H,10,12)/t4-,5-,6+,7-,8-/m1/s1

Potential Energy
Epot(MMFF94)=31.6124 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 236.224 g/mol
• logS: 0.94493
• SlogP: -3.7912
• Reactive groups: 0

Topological Properties

• Globularity: 0.0985415
• Sterimol/B1: 3.28907
• Sterimol/B2: 3.33846
• Sterimol/B3: 4.44006
• Sterimol/B4: 4.65791
• Sterimol/L: 12.8997

Surface and Volume Properties

• Accessible surface: 422.376
• Positive charged surface: 305.611
• Negative charged surface: 116.765
• Volume: 199.5
• Hydrophobic surface: 166.974
• Hydrophilic surface: 255.402

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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: 1
• Oprea's lead like rule: 0