CHEMBRIDGE-ZINC04998261

MMsINC code: MMs00824793

• Type: Neutral
• Formula: C₂₂H₂₂N₂O₅
• SMILES: OC(=O)C1CC=CCC1C(=O)Nc1cc(ccc1NCc1ccccc1)C(O)=O
• InChI: InChI=1/C22H22N2O5/c25-20(16-8-4-5-9-17(16)22(28)29)24-19-12-15(21(26)27)10-11-18(19)23-13-14-6-2-1-3-7-14/h1-7,10-12,16-17,23H,8-9,13H2,(H,24,25)(H,26,27)(H,28,29)/t16-,17-/m1/s1

Potential Energy
Epot(MMFF94)=89.1994 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.427 g/mol
• logS: -3.04803
• SlogP: 3.8688
• Reactive groups: 0

Topological Properties

• Globularity: 0.132108
• Sterimol/B1: 2.49109
• Sterimol/B2: 4.36295
• Sterimol/B3: 4.4556
• Sterimol/B4: 11.9894
• Sterimol/L: 14.3112

Surface and Volume Properties

• Accessible surface: 674.55
• Positive charged surface: 408.191
• Negative charged surface: 266.359
• Volume: 365.625
• Hydrophobic surface: 444.557
• Hydrophilic surface: 229.993

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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