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| SMILES: | Oc1ccc(cc1)CC(N)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(O)=O |
| InChI: | InChI=1/C23H27N3O5/c24-18(13-16-8-10-17(27)11-9-16)22(29)26-12-4-7-20(26)21(28)25-19(23(30)31)14-15-5-2-1-3-6-15/h1-3,5-6,8-11,18-20,27H,4,7,12-14,24H2,(H,25,28)(H,30,31)/t18-,19+,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=129.236 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.485 g/mol | logS: -3.36606 | SlogP: 1.06504 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0911529 | Sterimol/B1: 2.37442 | Sterimol/B2: 3.25509 | Sterimol/B3: 5.53915 | |||
| Sterimol/B4: 10.013 | Sterimol/L: 17.8924 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 700.825 | Positive charged surface: 451.666 | Negative charged surface: 249.159 | Volume: 405.25 | |||
| Hydrophobic surface: 489.763 | Hydrophilic surface: 211.062 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.