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| SMILES: | s1cc(c2c1cccc2)C([NH+]1CCCC1C(O)=O)c1cc(OC)c(OC)cc1 |
| InChI: | InChI=1/C22H23NO4S/c1-26-18-10-9-14(12-19(18)27-2)21(23-11-5-7-17(23)22(24)25)16-13-28-20-8-4-3-6-15(16)20/h3-4,6,8-10,12-13,17,21H,5,7,11H2,1-2H3,(H,24,25)/p+1/t17-,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=81.7141 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.503 g/mol | logS: -5.14925 | SlogP: 3.2353 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.290207 | Sterimol/B1: 3.57407 | Sterimol/B2: 3.89246 | Sterimol/B3: 6.30203 | |||
| Sterimol/B4: 9.22082 | Sterimol/L: 14.936 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 640.881 | Positive charged surface: 436.93 | Negative charged surface: 202.011 | Volume: 380.875 | |||
| Hydrophobic surface: 546.514 | Hydrophilic surface: 94.367 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| 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 | ||||
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