IFLAB-ZINC04275838

MMsINC code: MMs02034501

• Type: Neutral
• Formula: C₁₆H₂₃NO₆
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1Oc1cc(ccc1C)C
• InChI: InChI=1/C16H23NO6/c1-8-4-5-9(2)11(6-8)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)=105.884 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 325.361 g/mol
• logS: -1.81417
• SlogP: -0.37406
• Reactive groups: 0

Topological Properties

• Globularity: 0.140258
• Sterimol/B1: 3.33031
• Sterimol/B2: 3.59306
• Sterimol/B3: 4.13698
• Sterimol/B4: 7.249
• Sterimol/L: 13.5378

Surface and Volume Properties

• Accessible surface: 564.072
• Positive charged surface: 395.681
• Negative charged surface: 168.391
• Volume: 304.625
• Hydrophobic surface: 421.442
• Hydrophilic surface: 142.63

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