PUBCHEM-ZINC04534094

MMsINC code: MMs03130894

• Type: Neutral
• Formula: C₁₄H₂₅NO₁₀
• SMILES: O1C(C)C(O)C(O)C(O)C1OC(C(O)C(NC(=O)C)C=O)C(O)CO
• InChI: InChI=1/C14H25NO10/c1-5-9(20)11(22)12(23)14(24-5)25-13(8(19)4-17)10(21)7(3-16)15-6(2)18/h3,5,7-14,17,19-23H,4H2,1-2H3,(H,15,18)/t5-,7+,8+,9-,10+,11-,12-,13-,14-/m0/s1

Potential Energy
Epot(MMFF94)=141.896 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 367.351 g/mol
• logS: 0.77016
• SlogP: -4.3832
• Reactive groups: 1

Topological Properties

• Globularity: 0.227206
• Sterimol/B1: 2.2397
• Sterimol/B2: 3.25978
• Sterimol/B3: 6.0502
• Sterimol/B4: 8.31141
• Sterimol/L: 13.8983

Surface and Volume Properties

• Accessible surface: 566.038
• Positive charged surface: 380.963
• Negative charged surface: 185.075
• Volume: 314.75
• Hydrophobic surface: 229.647
• Hydrophilic surface: 336.391

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0