IFLAB-ZINC04939774

MMsINC code: MMs02067360

• Type: Neutral
• Formula: C₁₈H₂₂N₂O₄
• SMILES: O(CCCNC(CC(=O)Nc1cc2c(cc1)cccc2)C(O)=O)C
• InChI: InChI=1/C18H22N2O4/c1-24-10-4-9-19-16(18(22)23)12-17(21)20-15-8-7-13-5-2-3-6-14(13)11-15/h2-3,5-8,11,16,19H,4,9-10,12H2,1H3,(H,20,21)(H,22,23)/t16-/m1/s1

Potential Energy
Epot(MMFF94)=73.8529 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 330.384 g/mol
• logS: -3.45396
• SlogP: 2.2477
• Reactive groups: 0

Topological Properties

• Globularity: 0.0260124
• Sterimol/B1: 2.3349
• Sterimol/B2: 2.66672
• Sterimol/B3: 3.09745
• Sterimol/B4: 10.5036
• Sterimol/L: 16.309

Surface and Volume Properties

• Accessible surface: 623.655
• Positive charged surface: 421.658
• Negative charged surface: 190.053
• Volume: 321.5
• Hydrophobic surface: 481.362
• Hydrophilic surface: 142.293

Pharmacophoric Properties

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