AURORAFEINCHEMIE-ZINC05164219

MMsINC code: MMs00472593

• Type: Neutral
• Formula: C₁₇H₂₄N₂O₃
• SMILES: OC(=O)C(NC(=O)NC1CCCc2c1cccc2)CC(C)C
• InChI: InChI=1/C17H24N2O3/c1-11(2)10-15(16(20)21)19-17(22)18-14-9-5-7-12-6-3-4-8-13(12)14/h3-4,6,8,11,14-15H,5,7,9-10H2,1-2H3,(H,20,21)(H2,18,19,22)/t14-,15+/m1/s1

Potential Energy
Epot(MMFF94)=32.3042 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 304.39 g/mol
• logS: -3.82835
• SlogP: 2.95797
• Reactive groups: 1

Topological Properties

• Globularity: 0.0547435
• Sterimol/B1: 2.55989
• Sterimol/B2: 3.49501
• Sterimol/B3: 4.25343
• Sterimol/B4: 6.90665
• Sterimol/L: 15.2693

Surface and Volume Properties

• Accessible surface: 554.451
• Positive charged surface: 375.018
• Negative charged surface: 179.432
• Volume: 303.625
• Hydrophobic surface: 392.3
• Hydrophilic surface: 162.151

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