PUBCHEM-ZINC05752250

MMsINC code: MMs03371485

• Type: Neutral
• Formula: C₁₃H₂₃NO₈
• SMILES: O1C(C)C(NC2C=C(CO)C(O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1/C13H23NO8/c1-4-7(10(18)12(20)13(21)22-4)14-6-2-5(3-15)8(16)11(19)9(6)17/h2,4,6-21H,3H2,1H3/t4-,6+,7-,8-,9+,10-,11-,12-,13+/m0/s1

Potential Energy
Epot(MMFF94)=105.604 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 321.326 g/mol
• logS: 0.89663
• SlogP: -4.2129
• Reactive groups: 0

Topological Properties

• Globularity: 0.126609
• Sterimol/B1: 2.4258
• Sterimol/B2: 2.82208
• Sterimol/B3: 4.80671
• Sterimol/B4: 7.00083
• Sterimol/L: 12.8493

Surface and Volume Properties

• Accessible surface: 515.949
• Positive charged surface: 405.614
• Negative charged surface: 110.334
• Volume: 281.75
• Hydrophobic surface: 193.914
• Hydrophilic surface: 322.035

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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