NCID-ZINC05439366

MMsINC code: MMs02462811

• 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)=83.2111 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: 0.0683171
• Sterimol/B1: 3.04985
• Sterimol/B2: 3.2235
• Sterimol/B3: 3.61034
• Sterimol/B4: 5.48284
• Sterimol/L: 13.939

Surface and Volume Properties

• Accessible surface: 454.687
• Positive charged surface: 340.774
• Negative charged surface: 113.914
• Volume: 218.75
• Hydrophobic surface: 166.743
• Hydrophilic surface: 287.944

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