NCID-ZINC04707819

MMsINC code: MMs02395697

• Type: Neutral
• Formula: C₁₆H₂₄N₂O₆
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1Nc1ccc(OCC)cc1
• InChI: InChI=1/C16H24N2O6/c1-3-23-11-6-4-10(5-7-11)18-16-13(17-9(2)20)15(22)14(21)12(8-19)24-16/h4-7,12-16,18-19,21-22H,3,8H2,1-2H3,(H,17,20)/t12-,13+,14+,15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=104.688 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 340.376 g/mol
• logS: -1.30345
• SlogP: -0.5591
• Reactive groups: 0

Topological Properties

• Globularity: 0.0742995
• Sterimol/B1: 3.5481
• Sterimol/B2: 3.85381
• Sterimol/B3: 5.61072
• Sterimol/B4: 6.00002
• Sterimol/L: 16.3928

Surface and Volume Properties

• Accessible surface: 604.618
• Positive charged surface: 428.464
• Negative charged surface: 176.154
• Volume: 316.125
• Hydrophobic surface: 414.085
• Hydrophilic surface: 190.533

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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