PUBCHEM-ZINC03871031

MMsINC code: MMs03080142

• Type: Neutral
• Formula: C₁₄H₂₃NO₁₀
• SMILES: O1C(C(O)C(O)CO)C(NC(=O)C)C(OC(=O)C)CC1(OC)C(O)=O
• InChI: InChI=1/C14H23NO10/c1-6(17)15-10-9(24-7(2)18)4-14(23-3,13(21)22)25-12(10)11(20)8(19)5-16/h8-12,16,19-20H,4-5H2,1-3H3,(H,15,17)(H,21,22)/t8-,9-,10+,11-,12+,14-/m1/s1

Potential Energy
Epot(MMFF94)=107.412 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 365.335 g/mol
• logS: -0.26607
• SlogP: -2.6469
• Reactive groups: 0

Topological Properties

• Globularity: 0.137923
• Sterimol/B1: 2.12867
• Sterimol/B2: 3.96947
• Sterimol/B3: 4.29604
• Sterimol/B4: 10.0411
• Sterimol/L: 15.0107

Surface and Volume Properties

• Accessible surface: 571.402
• Positive charged surface: 394.418
• Negative charged surface: 176.984
• Volume: 314.375
• Hydrophobic surface: 320.994
• Hydrophilic surface: 250.408

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• 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: 1
• Oprea's lead like rule: 1