PUBCHEM-ZINC06761389

MMsINC code: MMs03854711

• Type: Neutral
• Formula: C₉H₁₆N₂O₇
• SMILES: O1C(NC(=O)C)(C(=O)N)C(O)C(O)C(O)C1CO
• InChI: InChI=1/C9H16N2O7/c1-3(13)11-9(8(10)17)7(16)6(15)5(14)4(2-12)18-9/h4-7,12,14-16H,2H2,1H3,(H2,10,17)(H,11,13)/t4-,5+,6+,7-,9+/m0/s1

Potential Energy
Epot(MMFF94)=102.876 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 264.234 g/mol
• logS: 0.41369
• SlogP: -4.2221
• Reactive groups: 0

Topological Properties

• Globularity: 0.23225
• Sterimol/B1: 2.70132
• Sterimol/B2: 4.23556
• Sterimol/B3: 4.87388
• Sterimol/B4: 5.84443
• Sterimol/L: 10.9752

Surface and Volume Properties

• Accessible surface: 435.642
• Positive charged surface: 313.509
• Negative charged surface: 122.133
• Volume: 215.375
• Hydrophobic surface: 164.624
• Hydrophilic surface: 271.018

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