PUBCHEM-ZINC01444204

MMsINC code: MMs02806255

• Type: Neutral
• Formula: C₂₄H₂₃N₃O₆
• SMILES: O1C(CO)C(OC(=O)c2ccc(cc2)C)CC1N1C=CC(=NC1=O)NC(=O)c1ccccc1
• InChI: InChI=1/C24H23N3O6/c1-15-7-9-17(10-8-15)23(30)33-18-13-21(32-19(18)14-28)27-12-11-20(26-24(27)31)25-22(29)16-5-3-2-4-6-16/h2-12,18-19,21,28H,13-14H2,1H3,(H,25,26,29,31)/t18-,19+,21+/m0/s1

Potential Energy
Epot(MMFF94)=105.555 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 449.463 g/mol
• logS: -5.37847
• SlogP: 2.40552
• Reactive groups: 0

Topological Properties

• Globularity: 0.0524725
• Sterimol/B1: 2.42934
• Sterimol/B2: 4.34231
• Sterimol/B3: 4.42194
• Sterimol/B4: 9.00444
• Sterimol/L: 24.0477

Surface and Volume Properties

• Accessible surface: 757.994
• Positive charged surface: 441.197
• Negative charged surface: 316.797
• Volume: 413
• Hydrophobic surface: 576.977
• Hydrophilic surface: 181.017

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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