AURORAFEINCHEMIE-ZINC02421927

MMsINC code: MMs00453345

• Type: Neutral
• Formula: C₁₈H₂₄N₂O₃
• SMILES: OC(=O)C(NC(=O)NCCC=1CCCCC=1)Cc1ccccc1
• InChI: InChI=1/C18H24N2O3/c21-17(22)16(13-15-9-5-2-6-10-15)20-18(23)19-12-11-14-7-3-1-4-8-14/h2,5-7,9-10,16H,1,3-4,8,11-13H2,(H,21,22)(H2,19,20,23)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=23.7455 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 316.401 g/mol
• logS: -3.39689
• SlogP: 2.87197
• Reactive groups: 1

Topological Properties

• Globularity: 0.0611248
• Sterimol/B1: 2.5608
• Sterimol/B2: 3.41052
• Sterimol/B3: 3.60089
• Sterimol/B4: 9.23685
• Sterimol/L: 16.1155

Surface and Volume Properties

• Accessible surface: 609.665
• Positive charged surface: 404.784
• Negative charged surface: 204.881
• Volume: 319.25
• Hydrophobic surface: 461.824
• Hydrophilic surface: 147.841

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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