PUBCHEM-ZINC03871032

MMsINC code: MMs03080144

• 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)=101.904 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: 0.402726
• Sterimol/B1: 2.42612
• Sterimol/B2: 4.81699
• Sterimol/B3: 5.51807
• Sterimol/B4: 9.9085
• Sterimol/L: 13.9475

Surface and Volume Properties

• Accessible surface: 574.834
• Positive charged surface: 386.555
• Negative charged surface: 188.28
• Volume: 312.5
• Hydrophobic surface: 310.783
• Hydrophilic surface: 264.051

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