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| SMILES: | O=C(NC(Cc1ccccc1)C(=O)[O-])C(NC(=O)C([NH3+])CCC(=O)[O-])C(C) C |
| 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)/p-1/t13-,14+,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=23.917 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 392.432 g/mol | logS: -2.75904 | SlogP: -3.25483 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.148531 | Sterimol/B1: 2.55962 | Sterimol/B2: 2.90906 | Sterimol/B3: 4.85492 | |||
| Sterimol/B4: 10.0034 | Sterimol/L: 15.9457 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 645.478 | Positive charged surface: 384.101 | Negative charged surface: 261.377 | Volume: 370.625 | |||
| Hydrophobic surface: 360.383 | Hydrophilic surface: 285.095 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 1 | |||
| 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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