CHEMBRIDGE-ZINC02924918

MMsINC code: MMs00741736

• Type: Ionized
• Formula: C₂₈H₁₈N₂O₆-2
• SMILES: O=C(Nc1ccc(cc1C(=O)[O-])-c1cc(C(=O)[O-])c(NC(=O)c2ccccc2)cc1)c1ccccc1
• InChI: InChI=1/C28H20N2O6/c31-25(17-7-3-1-4-8-17)29-23-13-11-19(15-21(23)27(33)34)20-12-14-24(22(16-20)28(35)36)30-26(32)18-9-5-2-6-10-18/h1-16H,(H,29,31)(H,30,32)(H,33,34)(H,35,36)/p-2

Potential Energy
Epot(MMFF94)=89.0057 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 478.46 g/mol
• logS: -8.21094
• SlogP: 2.5852
• Reactive groups: 0

Topological Properties

• Globularity: 0.0159261
• Sterimol/B1: 3.32311
• Sterimol/B2: 3.77668
• Sterimol/B3: 4.92053
• Sterimol/B4: 5.18582
• Sterimol/L: 25.1085

Surface and Volume Properties

• Accessible surface: 748.79
• Positive charged surface: 354.743
• Negative charged surface: 388.836
• Volume: 435.25
• Hydrophobic surface: 538.546
• Hydrophilic surface: 210.244

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 4
• 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