CHEMBRIDGE-ZINC01208592

MMsINC code: MMs00688080

• Type: Neutral
• Formula: C₂₄H₂₀N₂O₆
• SMILES: OC(=O)c1cc(NC(=O)c2cc(ccc2)C(=O)Nc2cc(ccc2C)C(O)=O)c(cc1)C
• InChI: InChI=1/C24H20N2O6/c1-13-6-8-17(23(29)30)11-19(13)25-21(27)15-4-3-5-16(10-15)22(28)26-20-12-18(24(31)32)9-7-14(20)2/h3-12H,1-2H3,(H,25,27)(H,26,28)(H,29,30)(H,31,32)

Potential Energy
Epot(MMFF94)=121.928 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 432.432 g/mol
• logS: -5.5846
• SlogP: 4.20444
• Reactive groups: 0

Topological Properties

• Globularity: 0.0114311
• Sterimol/B1: 2.27214
• Sterimol/B2: 2.99298
• Sterimol/B3: 3.57795
• Sterimol/B4: 8.62377
• Sterimol/L: 19.4202

Surface and Volume Properties

• Accessible surface: 709.352
• Positive charged surface: 386.291
• Negative charged surface: 323.061
• Volume: 394
• Hydrophobic surface: 456.167
• Hydrophilic surface: 253.185

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• 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