IFLAB-ZINC02456488

MMsINC code: MMs01989721

• Type: Ionized
• Formula: C₂₄H₂₁N₂O₅-
• SMILES: O(CC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)C(=O)[O-])c1cc2c(cc1)cccc2
• InChI: InChI=1/C24H22N2O5/c27-22(16-31-21-10-9-17-3-1-2-4-20(17)15-21)25-11-13-26(14-12-25)23(28)18-5-7-19(8-6-18)24(29)30/h1-10,15H,11-14,16H2,(H,29,30)/p-1

Potential Energy
Epot(MMFF94)=109.077 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 417.441 g/mol
• logS: -5.59289
• SlogP: 1.5667
• Reactive groups: 0

Topological Properties

• Globularity: 0.0272541
• Sterimol/B1: 3.5625
• Sterimol/B2: 3.59972
• Sterimol/B3: 4.27404
• Sterimol/B4: 7.51846
• Sterimol/L: 20.7967

Surface and Volume Properties

• Accessible surface: 708.742
• Positive charged surface: 395.041
• Negative charged surface: 302.908
• Volume: 393.5
• Hydrophobic surface: 541.064
• Hydrophilic surface: 167.678

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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