ENAMINE-ZINC03462548

MMsINC code: MMs01457979

• Type: Neutral
• Formula: C₁₉H₂₆N₂O₄
• SMILES: O(C(=O)C(NC(=O)c1ccccc1)C(C)C)CC(=O)NC1CCCC1
• InChI: InChI=1/C19H26N2O4/c1-13(2)17(21-18(23)14-8-4-3-5-9-14)19(24)25-12-16(22)20-15-10-6-7-11-15/h3-5,8-9,13,15,17H,6-7,10-12H2,1-2H3,(H,20,22)(H,21,23)/t17-/m1/s1

Potential Energy
Epot(MMFF94)=76.0696 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.427 g/mol
• logS: -3.79842
• SlogP: 2.043
• Reactive groups: 0

Topological Properties

• Globularity: 0.0488298
• Sterimol/B1: 1.99335
• Sterimol/B2: 3.52017
• Sterimol/B3: 5.32415
• Sterimol/B4: 6.22507
• Sterimol/L: 20.0311

Surface and Volume Properties

• Accessible surface: 644.897
• Positive charged surface: 425.553
• Negative charged surface: 219.344
• Volume: 345.875
• Hydrophobic surface: 511.625
• Hydrophilic surface: 133.272

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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