IFLAB-ZINC04279948

MMsINC code: MMs02035834

• Type: Neutral
• Formula: C₁₆H₂₂N₂O₄
• SMILES: O1CCCC1CNC(CC(=O)Nc1cc(ccc1)C)C(O)=O
• InChI: InChI=1/C16H22N2O4/c1-11-4-2-5-12(8-11)18-15(19)9-14(16(20)21)17-10-13-6-3-7-22-13/h2,4-5,8,13-14,17H,3,6-7,9-10H2,1H3,(H,18,19)(H,20,21)/t13-,14+/m1/s1

Potential Energy
Epot(MMFF94)=74.2435 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 306.362 g/mol
• logS: -2.40061
• SlogP: 1.54542
• Reactive groups: 0

Topological Properties

• Globularity: 0.0403465
• Sterimol/B1: 3.16654
• Sterimol/B2: 3.57168
• Sterimol/B3: 4.20528
• Sterimol/B4: 6.95754
• Sterimol/L: 16.6546

Surface and Volume Properties

• Accessible surface: 576.194
• Positive charged surface: 406.593
• Negative charged surface: 169.601
• Volume: 297.375
• Hydrophobic surface: 438.824
• Hydrophilic surface: 137.37

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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