PUBCHEM-ZINC04534096

MMsINC code: MMs03130896

• 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)=134.491 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: 0.233317
• Sterimol/B1: 2.28754
• Sterimol/B2: 3.0764
• Sterimol/B3: 6.03182
• Sterimol/B4: 8.35276
• Sterimol/L: 13.6412

Surface and Volume Properties

• Accessible surface: 565.06
• Positive charged surface: 374.577
• Negative charged surface: 190.482
• Volume: 317.375
• Hydrophobic surface: 224.26
• Hydrophilic surface: 340.8

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