PUBCHEM-ZINC04096937

MMsINC code: MMs03090172

• Type: Neutral
• Formula: C₁₁H₁₉NO₈
• SMILES: O1C(CO)C(O)C(OC(C(O)=O)C)C(NC(=O)C)C1O
• InChI: InChI=1/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6+,7+,8+,9+,11+/m0/s1

Potential Energy
Epot(MMFF94)=78.803 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 293.272 g/mol
• logS: 0.19925
• SlogP: -2.5802
• Reactive groups: 0

Topological Properties

• Globularity: 0.117897
• Sterimol/B1: 2.1648
• Sterimol/B2: 4.65364
• Sterimol/B3: 4.76929
• Sterimol/B4: 7.35847
• Sterimol/L: 12.7712

Surface and Volume Properties

• Accessible surface: 503.263
• Positive charged surface: 342.528
• Negative charged surface: 160.734
• Volume: 251
• Hydrophobic surface: 223.748
• Hydrophilic surface: 279.515

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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