NCID-ZINC05487815

MMsINC code: MMs02465777

• Type: Ionized
• Formula: C₂₃H₁₁Cl₂N₄O₅-
• SMILES: Clc1nc(nc(Cl)n1)Nc1cc(C(=O)[O-])c(cc1)C=1c2c(OC3=CC(=O)C=CC=13)cc(O)cc2
• InChI: InChI=1/C23H12Cl2N4O5/c24-21-27-22(25)29-23(28-21)26-10-1-4-13(16(7-10)20(32)33)19-14-5-2-11(30)8-17(14)34-18-9-12(31)3-6-15(18)19/h1-9,30H,(H,32,33)(H,26,27,28,29)/p-1

Potential Energy
Epot(MMFF94)=28.4091 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 494.27 g/mol
• logS: -9.55549
• SlogP: 3.02549
• Reactive groups: 1

Topological Properties

• Globularity: 0.0942337
• Sterimol/B1: 2.5035
• Sterimol/B2: 6.57739
• Sterimol/B3: 6.65124
• Sterimol/B4: 7.21674
• Sterimol/L: 18.2287

Surface and Volume Properties

• Accessible surface: 692.888
• Positive charged surface: 274.52
• Negative charged surface: 416.661
• Volume: 396.25
• Hydrophobic surface: 446.504
• Hydrophilic surface: 246.384

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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: 0