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| SMILES: | O=C1NC(CCCCNC(=O)CCC1NC(OCc1ccccc1)=O)C(OC)=O |
| InChI: | InChI=1/C20H27N3O6/c1-28-19(26)16-9-5-6-12-21-17(24)11-10-15(18(25)22-16)23-20(27)29-13-14-7-3-2-4-8-14/h2-4,7-8,15-16H,5-6,9-13H2,1H3,(H,21,24)(H,22,25)(H,23,27)/t15-,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=215.284 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.451 g/mol | logS: -3.19898 | SlogP: 1.2859 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.152414 | Sterimol/B1: 2.37682 | Sterimol/B2: 4.73032 | Sterimol/B3: 4.79411 | |||
| Sterimol/B4: 8.55434 | Sterimol/L: 17.1451 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 654.081 | Positive charged surface: 479.581 | Negative charged surface: 174.5 | Volume: 374.375 | |||
| Hydrophobic surface: 529.241 | Hydrophilic surface: 124.84 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.