AURORAFEINCHEMIE-ZINC05786093

MMsINC code: MMs00476455

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=93.5107 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: 0.0264451
• Sterimol/B1: 2.31155
• Sterimol/B2: 3.05019
• Sterimol/B3: 3.71074
• Sterimol/B4: 7.50113
• Sterimol/L: 21.5199

Surface and Volume Properties

• Accessible surface: 662.073
• Positive charged surface: 457.416
• Negative charged surface: 204.656
• Volume: 352.625
• Hydrophobic surface: 519.722
• Hydrophilic surface: 142.351

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