IBS-ZINC02247836

MMsINC code: MMs01814640

• Type: Neutral
• Formula: C₂₃H₂₄N₂O₅
• SMILES: O=C1N(CC(=O)Nc2ccc(cc2)C(OC(C)C)=O)C(=O)C2C1C1C3C(C2C=C1)C3
• InChI: InChI=1/C23H24N2O5/c1-11(2)30-23(29)12-3-5-13(6-4-12)24-18(26)10-25-21(27)19-14-7-8-15(17-9-16(14)17)20(19)22(25)28/h3-8,11,14-17,19-20H,9-10H2,1-2H3,(H,24,26)/t14-,15+,16+,17-,19-,20+

Potential Energy
Epot(MMFF94)=109.515 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.454 g/mol
• logS: -4.49889
• SlogP: 2.2434
• Reactive groups: 0

Topological Properties

• Globularity: 0.0365705
• Sterimol/B1: 3.07132
• Sterimol/B2: 3.42503
• Sterimol/B3: 4.8698
• Sterimol/B4: 5.02919
• Sterimol/L: 21.7916

Surface and Volume Properties

• Accessible surface: 693.929
• Positive charged surface: 456.17
• Negative charged surface: 237.759
• Volume: 380
• Hydrophobic surface: 489.254
• Hydrophilic surface: 204.675

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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