PUBCHEM-ZINC04096938

MMsINC code: MMs03090174

• 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)=69.7124 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: 0.13804
• Sterimol/B1: 2.20956
• Sterimol/B2: 4.70455
• Sterimol/B3: 4.73586
• Sterimol/B4: 7.16936
• Sterimol/L: 12.8308

Surface and Volume Properties

• Accessible surface: 501.797
• Positive charged surface: 336.052
• Negative charged surface: 165.745
• Volume: 252.875
• Hydrophobic surface: 219.383
• Hydrophilic surface: 282.414

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