PUBCHEM-ZINC06490933

MMsINC code: MMs03764578

• Type: Neutral
• Formula: C₁₃H₂₁NO₈
• SMILES: O1C(C)C(\N=C/2\CC(CO)C(=O)C(O)C\2O)C(O)C(O)C1O
• InChI: InChI=1/C13H21NO8/c1-4-7(10(18)12(20)13(21)22-4)14-6-2-5(3-15)8(16)11(19)9(6)17/h4-5,7,9-13,15,17-21H,2-3H2,1H3/b14-6-/t4-,5+,7-,9+,10+,11+,12-,13-/m1/s1

Potential Energy
Epot(MMFF94)=106.882 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 319.31 g/mol
• logS: 0.58057
• SlogP: -3.442
• Reactive groups: 0

Topological Properties

• Globularity: 0.13262
• Sterimol/B1: 2.48715
• Sterimol/B2: 3.87918
• Sterimol/B3: 3.96303
• Sterimol/B4: 6.77371
• Sterimol/L: 14.9697

Surface and Volume Properties

• Accessible surface: 509.51
• Positive charged surface: 378.46
• Negative charged surface: 131.05
• Volume: 275.5
• Hydrophobic surface: 202.807
• Hydrophilic surface: 306.703

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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