CHEMBRIDGE-ZINC04984060

MMsINC code: MMs00819390

• Type: Neutral
• Formula: C₂₃H₂₂N₂O₅
• SMILES: OC(=O)C1C2CC(C=C2)C1C(=O)Nc1cc(ccc1NCc1ccccc1)C(O)=O
• InChI: InChI=1/C23H22N2O5/c26-21(19-14-6-7-15(10-14)20(19)23(29)30)25-18-11-16(22(27)28)8-9-17(18)24-12-13-4-2-1-3-5-13/h1-9,11,14-15,19-20,24H,10,12H2,(H,25,26)(H,27,28)(H,29,30)/t14-,15+,19+,20+/m1/s1

Potential Energy
Epot(MMFF94)=108.746 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.438 g/mol
• logS: -3.46121
• SlogP: 3.7247
• Reactive groups: 0

Topological Properties

• Globularity: 0.101301
• Sterimol/B1: 2.50396
• Sterimol/B2: 3.66972
• Sterimol/B3: 4.21685
• Sterimol/B4: 12.1849
• Sterimol/L: 14.4841

Surface and Volume Properties

• Accessible surface: 680.619
• Positive charged surface: 411.09
• Negative charged surface: 269.53
• Volume: 376.875
• Hydrophobic surface: 447.888
• Hydrophilic surface: 232.731

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1