AURORAFEINCHEMIE-ZINC02377620

MMsINC code: MMs00452776

• Type: Neutral
• Formula: C₁₉H₂₆N₂O₃
• SMILES: O(C(=O)C(NC(=O)NCCC=1CCCCC=1)Cc1ccccc1)C
• InChI: InChI=1/C19H26N2O3/c1-24-18(22)17(14-16-10-6-3-7-11-16)21-19(23)20-13-12-15-8-4-2-5-9-15/h3,6-8,10-11,17H,2,4-5,9,12-14H2,1H3,(H2,20,21,23)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=32.3983 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 330.428 g/mol
• logS: -3.80922
• SlogP: 2.96037
• Reactive groups: 1

Topological Properties

• Globularity: 0.0602289
• Sterimol/B1: 1.9723
• Sterimol/B2: 3.0802
• Sterimol/B3: 4.02907
• Sterimol/B4: 10.9918
• Sterimol/L: 16.0213

Surface and Volume Properties

• Accessible surface: 646.435
• Positive charged surface: 463.294
• Negative charged surface: 183.14
• Volume: 337.875
• Hydrophobic surface: 553.083
• Hydrophilic surface: 93.352

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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