AURORAFEINCHEMIE-ZINC05786091

MMsINC code: MMs00476454

• Type: Neutral
• Formula: C₁₉H₂₆N₂O₅
• SMILES: O1CCCC1CNC(=O)COC(=O)C(NC(=O)c1ccccc1)C(C)C
• InChI: InChI=1/C19H26N2O5/c1-13(2)17(21-18(23)14-7-4-3-5-8-14)19(24)26-12-16(22)20-11-15-9-6-10-25-15/h3-5,7-8,13,15,17H,6,9-12H2,1-2H3,(H,20,22)(H,21,23)/t15-,17-/m0/s1

Potential Energy
Epot(MMFF94)=93.7972 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.426 g/mol
• logS: -3.53752
• SlogP: 1.2794
• Reactive groups: 0

Topological Properties

• Globularity: 0.0224199
• Sterimol/B1: 2.37691
• Sterimol/B2: 2.80564
• Sterimol/B3: 3.59808
• Sterimol/B4: 7.54687
• Sterimol/L: 21.4036

Surface and Volume Properties

• Accessible surface: 664.05
• Positive charged surface: 457.476
• Negative charged surface: 206.575
• Volume: 351.875
• Hydrophobic surface: 520.333
• Hydrophilic surface: 143.717

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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