ASINEX-ZINC04976769

MMsINC code: MMs00420389

• Type: Neutral
• Formula: C₂₁H₂₄N₂O₆
• SMILES: o1cccc1C(=O)N\C(=C/c1ccc(OC)cc1)\C(=O)NCCCCCC(O)=O
• InChI: InChI=1/C21H24N2O6/c1-28-16-10-8-15(9-11-16)14-17(23-21(27)18-6-5-13-29-18)20(26)22-12-4-2-3-7-19(24)25/h5-6,8-11,13-14H,2-4,7,12H2,1H3,(H,22,26)(H,23,27)(H,24,25)/b17-14-

Potential Energy
Epot(MMFF94)=98.4581 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.431 g/mol
• logS: -4.32787
• SlogP: 2.8203
• Reactive groups: 0

Topological Properties

• Globularity: 0.0192465
• Sterimol/B1: 2.52475
• Sterimol/B2: 3.80304
• Sterimol/B3: 4.09785
• Sterimol/B4: 7.93267
• Sterimol/L: 22.6607

Surface and Volume Properties

• Accessible surface: 705.392
• Positive charged surface: 448.122
• Negative charged surface: 257.27
• Volume: 377.75
• Hydrophobic surface: 523.717
• Hydrophilic surface: 181.675

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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