CHEMBRIDGE-ZINC02983264

MMsINC code: MMs00745030

• Type: Ionized
• Formula: C₂₅H₂₃N₂O₄-
• SMILES: O=C(NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)[O-])c1ccccc1
• InChI: InChI=1/C25H24N2O4/c28-23(20-14-8-3-9-15-20)26-21(16-18-10-4-1-5-11-18)24(29)27-22(25(30)31)17-19-12-6-2-7-13-19/h1-15,21-22H,16-17H2,(H,26,28)(H,27,29)(H,30,31)/p-1/t21-,22-/m1/s1

Potential Energy
Epot(MMFF94)=96.7156 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.469 g/mol
• logS: -5.61861
• SlogP: 1.50504
• Reactive groups: 0

Topological Properties

• Globularity: 0.120562
• Sterimol/B1: 3.56715
• Sterimol/B2: 3.69376
• Sterimol/B3: 4.02311
• Sterimol/B4: 9.64548
• Sterimol/L: 14.8653

Surface and Volume Properties

• Accessible surface: 661.618
• Positive charged surface: 358.02
• Negative charged surface: 303.599
• Volume: 409
• Hydrophobic surface: 531.257
• Hydrophilic surface: 130.361

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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