MDPI-ZINC03844926

MMsINC code: MMs02178206

• Type: Neutral
• Formula: C₁₄H₁₂N₂O₆
• SMILES: O=C1Nc2c(CC1C(O)=O)cc1CC(C(O)=O)C(=O)Nc1c2
• InChI: InChI=1/C14H12N2O6/c17-11-7(13(19)20)2-5-1-6-3-8(14(21)22)12(18)16-10(6)4-9(5)15-11/h1,4,7-8H,2-3H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t7-,8+

Potential Energy
Epot(MMFF94)=9.48806 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 304.258 g/mol
• logS: -1.66144
• SlogP: 0.07734
• Reactive groups: 0

Topological Properties

• Globularity: 0.18495
• Sterimol/B1: 2.43884
• Sterimol/B2: 3.31604
• Sterimol/B3: 4.54429
• Sterimol/B4: 5.25839
• Sterimol/L: 12.7097

Surface and Volume Properties

• Accessible surface: 468.272
• Positive charged surface: 281.637
• Negative charged surface: 186.635
• Volume: 245.125
• Hydrophobic surface: 177.516
• Hydrophilic surface: 290.756

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1