PUBCHEM-ZINC00104953

MMsINC code: MMs02632980

• Type: Neutral
• Formula: C₁₆H₂₃NO₆
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1Oc1cc(C)c(cc1)C
• InChI: InChI=1/C16H23NO6/c1-8-4-5-11(6-9(8)2)22-16-13(17-10(3)19)15(21)14(20)12(7-18)23-16/h4-6,12-16,18,20-21H,7H2,1-3H3,(H,17,19)/t12-,13+,14-,15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=106.626 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 325.361 g/mol
• logS: -2.12762
• SlogP: -0.37406
• Reactive groups: 0

Topological Properties

• Globularity: 0.107333
• Sterimol/B1: 3.62059
• Sterimol/B2: 3.85239
• Sterimol/B3: 3.87262
• Sterimol/B4: 7.64033
• Sterimol/L: 14.0096

Surface and Volume Properties

• Accessible surface: 567.177
• Positive charged surface: 379.598
• Negative charged surface: 187.579
• Volume: 302
• Hydrophobic surface: 403.654
• Hydrophilic surface: 163.523

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1