PUBCHEM-ZINC06499591

MMsINC code: MMs03769030

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=116.798 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: 0.141283
• Sterimol/B1: 2.60283
• Sterimol/B2: 2.95544
• Sterimol/B3: 5.28418
• Sterimol/B4: 6.9719
• Sterimol/L: 13.2284

Surface and Volume Properties

• Accessible surface: 517.111
• Positive charged surface: 375.919
• Negative charged surface: 141.192
• Volume: 272.75
• Hydrophobic surface: 192.352
• Hydrophilic surface: 324.759

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