ENAMINE-ZINC04262860

MMsINC code: MMs01537522

• Type: Neutral
• Formula: C₁₆H₂₃NO₆
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1Oc1cc(ccc1)CC
• InChI: InChI=1/C16H23NO6/c1-3-10-5-4-6-11(7-10)22-16-13(17-9(2)19)15(21)14(20)12(8-18)23-16/h4-7,12-16,18,20-21H,3,8H2,1-2H3,(H,17,19)/t12-,13-,14+,15-,16+/m0/s1

Potential Energy
Epot(MMFF94)=93.5406 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 325.361 g/mol
• logS: -2.16892
• SlogP: -0.42853
• Reactive groups: 0

Topological Properties

• Globularity: 0.182287
• Sterimol/B1: 2.42729
• Sterimol/B2: 5.95567
• Sterimol/B3: 6.10374
• Sterimol/B4: 6.19642
• Sterimol/L: 13.3847

Surface and Volume Properties

• Accessible surface: 576.477
• Positive charged surface: 396.958
• Negative charged surface: 179.519
• Volume: 304.75
• Hydrophobic surface: 378.928
• Hydrophilic surface: 197.549

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