PUBCHEM-ZINC01471331

MMsINC code: MMs02810868

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=96.4868 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: 0.351771
• Sterimol/B1: 2.3444
• Sterimol/B2: 5.42033
• Sterimol/B3: 6.38891
• Sterimol/B4: 7.22009
• Sterimol/L: 12.2409

Surface and Volume Properties

• Accessible surface: 561.599
• Positive charged surface: 383.979
• Negative charged surface: 177.62
• Volume: 304.375
• Hydrophobic surface: 407.007
• Hydrophilic surface: 154.592

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