AURORAFEINCHEMIE-ZINC04302304

MMsINC code: MMs00469425

• Type: Neutral
• Formula: C₁₄H₂₀N₂O₃
• SMILES: OC(=O)C(NC(=O)NCc1ccccc1)C(CC)C
• InChI: InChI=1/C14H20N2O3/c1-3-10(2)12(13(17)18)16-14(19)15-9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3,(H,17,18)(H2,15,16,19)/t10-,12+/m1/s1

Potential Energy
Epot(MMFF94)=14.7827 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 264.325 g/mol
• logS: -2.61404
• SlogP: 2.2515
• Reactive groups: 1

Topological Properties

• Globularity: 0.0829787
• Sterimol/B1: 2.48446
• Sterimol/B2: 3.54096
• Sterimol/B3: 3.62685
• Sterimol/B4: 7.63746
• Sterimol/L: 15.0704

Surface and Volume Properties

• Accessible surface: 529.037
• Positive charged surface: 327.225
• Negative charged surface: 201.812
• Volume: 263
• Hydrophobic surface: 353.701
• Hydrophilic surface: 175.336

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 3
• 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