CHEMDIV-ZINC05201045

MMsINC code: MMs00995210

• Type: Ionized
• Formula: C₂₄H₂₁N₂O₅-
• SMILES: O(CC(=O)Nc1ccccc1C(=O)Nc1ccc(cc1)C(=O)[O-])c1cc(ccc1C)C
• InChI: InChI=1/C24H22N2O5/c1-15-7-8-16(2)21(13-15)31-14-22(27)26-20-6-4-3-5-19(20)23(28)25-18-11-9-17(10-12-18)24(29)30/h3-13H,14H2,1-2H3,(H,25,28)(H,26,27)(H,29,30)/p-1

Potential Energy
Epot(MMFF94)=94.5828 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 417.441 g/mol
• logS: -6.26592
• SlogP: 2.93674
• Reactive groups: 0

Topological Properties

• Globularity: 0.0187406
• Sterimol/B1: 2.26555
• Sterimol/B2: 3.48825
• Sterimol/B3: 3.58599
• Sterimol/B4: 11.6932
• Sterimol/L: 17.8447

Surface and Volume Properties

• Accessible surface: 726.882
• Positive charged surface: 396.148
• Negative charged surface: 330.734
• Volume: 395.625
• Hydrophobic surface: 571.487
• Hydrophilic surface: 155.395

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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