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| SMILES: | O1c2c(cc(cc2)C)/C(=N\CCCCCC(=O)[O-])/C=C1c1ccccc1 |
| InChI: | InChI=1/C22H23NO3/c1-16-11-12-20-18(14-16)19(23-13-7-3-6-10-22(24)25)15-21(26-20)17-8-4-2-5-9-17/h2,4-5,8-9,11-12,14-15H,3,6-7,10,13H2,1H3,(H,24,25)/p-1/b23-19+ |
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Potential Energy Epot(MMFF94)=66.5368 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 348.422 g/mol | logS: -5.8607 | SlogP: 3.52792 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0574071 | Sterimol/B1: 2.07816 | Sterimol/B2: 3.81772 | Sterimol/B3: 3.92439 | |||
| Sterimol/B4: 12.4494 | Sterimol/L: 17.4176 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 660.589 | Positive charged surface: 403.275 | Negative charged surface: 257.314 | Volume: 351.375 | |||
| Hydrophobic surface: 551.693 | Hydrophilic surface: 108.896 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 2 | 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 | ||||
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