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| SMILES: | O(C(C)(C)C)C(=O)NCCCCC([NH2+]C(Cc1ccccc1)C(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C20H30N2O6/c1-20(2,3)28-19(27)21-12-8-7-11-15(17(23)24)22-16(18(25)26)13-14-9-5-4-6-10-14/h4-6,9-10,15-16,22H,7-8,11-13H2,1-3H3,(H,21,27)(H,23,24)(H,25,26)/p-1/t15-,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=40.2149 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.46 g/mol | logS: -3.51137 | SlogP: -1.27553 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0706135 | Sterimol/B1: 4.30949 | Sterimol/B2: 4.47542 | Sterimol/B3: 4.612 | |||
| Sterimol/B4: 6.36247 | Sterimol/L: 19.3525 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 693.047 | Positive charged surface: 433.605 | Negative charged surface: 259.442 | Volume: 385.625 | |||
| Hydrophobic surface: 450.573 | Hydrophilic surface: 242.474 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 4 | 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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