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| SMILES: | OC(=O)C(NC(=O)C(NC(=O)C(N)CCC(O)=O)C(C)C)Cc1ccccc1 |
| InChI: | InChI=1/C19H27N3O6/c1-11(2)16(22-17(25)13(20)8-9-15(23)24)18(26)21-14(19(27)28)10-12-6-4-3-5-7-12/h3-7,11,13-14,16H,8-10,20H2,1-2H3,(H,21,26)(H,22,25)(H,23,24)(H,27,28)/t13-,14+,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=80.8136 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.44 g/mol | logS: -2.26253 | SlogP: 0.13137 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.115217 | Sterimol/B1: 2.20475 | Sterimol/B2: 4.04501 | Sterimol/B3: 6.20307 | |||
| Sterimol/B4: 7.58604 | Sterimol/L: 16.9254 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 665.791 | Positive charged surface: 418.158 | Negative charged surface: 247.633 | Volume: 369.625 | |||
| Hydrophobic surface: 351.801 | Hydrophilic surface: 313.99 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 7 | 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: 0 | ||||
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Ions/Tautomers related molecules
