PUBCHEM-ZINC05167492

MMsINC code: MMs03219732

• Type: Neutral
• Formula: C₁₂H₂₁NO₉
• SMILES: O(C(C(NC(=O)C)C(O)C(O)C(O)CO)CC(=O)C(O)=O)C
• InChI: InChI=1/C12H21NO9/c1-5(15)13-9(11(19)10(18)7(17)4-14)8(22-2)3-6(16)12(20)21/h7-11,14,17-19H,3-4H2,1-2H3,(H,13,15)(H,20,21)/t7-,8+,9-,10-,11-/m1/s1

Potential Energy
Epot(MMFF94)=111.234 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 323.298 g/mol
• logS: 0.68794
• SlogP: -3.3751
• Reactive groups: 0

Topological Properties

• Globularity: 0.0964483
• Sterimol/B1: 2.08347
• Sterimol/B2: 3.24127
• Sterimol/B3: 3.88405
• Sterimol/B4: 8.78016
• Sterimol/L: 15.0281

Surface and Volume Properties

• Accessible surface: 523.427
• Positive charged surface: 353.955
• Negative charged surface: 169.472
• Volume: 277.25
• Hydrophobic surface: 219.278
• Hydrophilic surface: 304.149

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• 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