ASINEX-ZINC05006853

MMsINC code: MMs00434316

• Type: Neutral
• Formula: C₂₃H₂₂N₂O₅
• SMILES: OC1(c2c(NC1=O)cccc2)C1CCCCC(C2(O)c3c(NC2=O)cccc3)C1=O
• InChI: InChI=1/C23H22N2O5/c26-19-15(22(29)13-7-3-5-11-17(13)24-20(22)27)9-1-2-10-16(19)23(30)14-8-4-6-12-18(14)25-21(23)28/h3-8,11-12,15-16,29-30H,1-2,9-10H2,(H,24,27)(H,25,28)/t15-,16-,22+,23+/m0/s1

Potential Energy
Epot(MMFF94)=133.784 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.438 g/mol
• logS: -4.85025
• SlogP: 2.6647
• Reactive groups: 0

Topological Properties

• Globularity: 0.17136
• Sterimol/B1: 2.54639
• Sterimol/B2: 4.35701
• Sterimol/B3: 6.78589
• Sterimol/B4: 6.81966
• Sterimol/L: 15.522

Surface and Volume Properties

• Accessible surface: 578.116
• Positive charged surface: 358.98
• Negative charged surface: 219.136
• Volume: 363
• Hydrophobic surface: 404.306
• Hydrophilic surface: 173.81

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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