SIAL-ZINC04543872

MMsINC code: MMs03921647

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=96.2145 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: 0.045175
• Sterimol/B1: 2.17796
• Sterimol/B2: 3.41142
• Sterimol/B3: 3.42808
• Sterimol/B4: 7.60107
• Sterimol/L: 19.2356

Surface and Volume Properties

• Accessible surface: 587.712
• Positive charged surface: 358.414
• Negative charged surface: 229.297
• Volume: 298.125
• Hydrophobic surface: 256.036
• Hydrophilic surface: 331.676

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