CHEMBRIDGE-ZINC01141945

MMsINC code: MMs00670169

• Type: Neutral
• Formula: C₂₂H₂₄N₂O₄
• SMILES: OC(=O)C1CCCCC1C(=O)Nc1cc(C)c(NC(=O)c2ccccc2)cc1
• InChI: InChI=1/C22H24N2O4/c1-14-13-16(23-21(26)17-9-5-6-10-18(17)22(27)28)11-12-19(14)24-20(25)15-7-3-2-4-8-15/h2-4,7-8,11-13,17-18H,5-6,9-10H2,1H3,(H,23,26)(H,24,25)(H,27,28)/t17-,18-/m0/s1

Potential Energy
Epot(MMFF94)=93.0093 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.444 g/mol
• logS: -4.80905
• SlogP: 4.07682
• Reactive groups: 0

Topological Properties

• Globularity: 0.0515502
• Sterimol/B1: 2.40021
• Sterimol/B2: 4.12597
• Sterimol/B3: 4.47336
• Sterimol/B4: 7.34072
• Sterimol/L: 20.3845

Surface and Volume Properties

• Accessible surface: 650.322
• Positive charged surface: 409.36
• Negative charged surface: 240.962
• Volume: 363.875
• Hydrophobic surface: 517.947
• Hydrophilic surface: 132.375

Pharmacophoric Properties

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