PUBCHEM-ZINC06363359

MMsINC code: MMs03687573

• Type: Neutral
• Formula: C₁₃H₂₃NO₉
• SMILES: O1C(C(O)C(O)CO)C(NC(=O)C)C(O)CC1(OC)C(OC)=O
• InChI: InChI=1/C13H23NO9/c1-6(16)14-9-7(17)4-13(22-3,12(20)21-2)23-11(9)10(19)8(18)5-15/h7-11,15,17-19H,4-5H2,1-3H3,(H,14,16)/t7-,8-,9-,10-,11+,13-/m1/s1

Potential Energy
Epot(MMFF94)=112.259 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 337.325 g/mol
• logS: -0.06033
• SlogP: -3.1293
• Reactive groups: 0

Topological Properties

• Globularity: 0.40837
• Sterimol/B1: 2.4962
• Sterimol/B2: 3.14005
• Sterimol/B3: 5.98324
• Sterimol/B4: 9.22755
• Sterimol/L: 12.5916

Surface and Volume Properties

• Accessible surface: 550.971
• Positive charged surface: 423.169
• Negative charged surface: 127.802
• Volume: 295.25
• Hydrophobic surface: 337.381
• Hydrophilic surface: 213.59

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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