NCID-ZINC05439361

MMsINC code: MMs02462807

• Type: Neutral
• Formula: C₉H₁₈N₂O₆
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C(N)C)C1O
• InChI: InChI=1/C9H18N2O6/c1-3(10)8(15)11-5-7(14)6(13)4(2-12)17-9(5)16/h3-7,9,12-14,16H,2,10H2,1H3,(H,11,15)/t3-,4+,5-,6-,7+,9+/m1/s1

Potential Energy
Epot(MMFF94)=85.0033 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 250.251 g/mol
• logS: 0.85627
• SlogP: -3.7503
• Reactive groups: 0

Topological Properties

• Globularity: 0.225053
• Sterimol/B1: 3.00036
• Sterimol/B2: 3.01802
• Sterimol/B3: 4.39656
• Sterimol/B4: 5.97539
• Sterimol/L: 12.3447

Surface and Volume Properties

• Accessible surface: 446.731
• Positive charged surface: 338.955
• Negative charged surface: 107.776
• Volume: 216.875
• Hydrophobic surface: 171.543
• Hydrophilic surface: 275.188

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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