CHEMBRIDGE-ZINC02303084

MMsINC code: MMs00706664

• Type: Neutral
• Formula: C₂₄H₁₆N₂O₁₀
• SMILES: OC(=O)c1cc(cc(NC(=O)c2ccc(cc2)C(=O)Nc2cc(cc(c2)C(O)=O)C(O)=O)c1)C(O)=O
• InChI: InChI=1/C24H16N2O10/c27-19(25-17-7-13(21(29)30)5-14(8-17)22(31)32)11-1-2-12(4-3-11)20(28)26-18-9-15(23(33)34)6-16(10-18)24(35)36/h1-10H,(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)

Potential Energy
Epot(MMFF94)=113.056 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 492.396 g/mol
• logS: -5.20246
• SlogP: 2.984
• Reactive groups: 0

Topological Properties

• Globularity: 0.0290665
• Sterimol/B1: 2.42216
• Sterimol/B2: 3.6275
• Sterimol/B3: 4.09329
• Sterimol/B4: 7.13628
• Sterimol/L: 21.9768

Surface and Volume Properties

• Accessible surface: 757.07
• Positive charged surface: 396.833
• Negative charged surface: 360.237
• Volume: 410.5
• Hydrophobic surface: 295.29
• Hydrophilic surface: 461.78

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0