ACROSORGANICS-ZINC00399362

MMsINC code: MMs00007539

• Type: Neutral
• Formula: C₁₂H₁₆N₂O₆
• SMILES: O1C(C2OC(OC2C1N1C=CC(=O)NC1=O)(C)C)CO
• InChI: InChI=1/C12H16N2O6/c1-12(2)19-8-6(5-15)18-10(9(8)20-12)14-4-3-7(16)13-11(14)17/h3-4,6,8-10,15H,5H2,1-2H3,(H,13,16,17)/t6-,8-,9-,10-/m1/s1

Potential Energy
Epot(MMFF94)=39.144 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 284.268 g/mol
• logS: -1.42123
• SlogP: -0.7108
• Reactive groups: 0

Topological Properties

• Globularity: 0.173343
• Sterimol/B1: 2.82078
• Sterimol/B2: 3.16635
• Sterimol/B3: 4.27771
• Sterimol/B4: 7.81131
• Sterimol/L: 13.5682

Surface and Volume Properties

• Accessible surface: 479.652
• Positive charged surface: 306.324
• Negative charged surface: 173.327
• Volume: 245.25
• Hydrophobic surface: 251.274
• Hydrophilic surface: 228.378

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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