SIAL-ZINC04543879

MMsINC code: MMs03921651

• Type: Neutral
• Formula: C₁₃H₂₁NO₁₀
• SMILES: O(C(=O)C)CC(O)C(O)C(O)C(NC(=O)C)C(O)CC(=O)C(O)=O
• InChI: InChI=1/C13H21NO10/c1-5(15)14-10(7(17)3-8(18)13(22)23)12(21)11(20)9(19)4-24-6(2)16/h7,9-12,17,19-21H,3-4H2,1-2H3,(H,14,15)(H,22,23)/t7-,9+,10-,11+,12-/m0/s1

Potential Energy
Epot(MMFF94)=107.894 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 351.308 g/mol
• logS: 0.41505
• SlogP: -3.4584
• Reactive groups: 0

Topological Properties

• Globularity: 0.0441098
• Sterimol/B1: 1.98395
• Sterimol/B2: 3.0724
• Sterimol/B3: 3.33634
• Sterimol/B4: 7.46081
• Sterimol/L: 19.2687

Surface and Volume Properties

• Accessible surface: 580.68
• Positive charged surface: 354.826
• Negative charged surface: 225.854
• Volume: 297.125
• Hydrophobic surface: 259.738
• Hydrophilic surface: 320.942

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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