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| SMILES: | Oc1ccc(cc1)CCC([NH2+]C1CCCN2N(C1=O)C(CCC2)C(=O)[O-])C(=O)[O- ] |
| InChI: | InChI=1/C20H27N3O6/c24-14-8-5-13(6-9-14)7-10-16(19(26)27)21-15-3-1-11-22-12-2-4-17(20(28)29)23(22)18(15)25/h5-6,8-9,15-17,21,24H,1-4,7,10-12H2,(H,26,27)(H,28,29)/p-1/t15-,16-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=79.1463 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.443 g/mol | logS: -2.45907 | SlogP: -2.87303 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.10468 | Sterimol/B1: 3.45691 | Sterimol/B2: 4.36959 | Sterimol/B3: 5.34909 | |||
| Sterimol/B4: 6.4029 | Sterimol/L: 17.4107 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 636.032 | Positive charged surface: 400.831 | Negative charged surface: 235.202 | Volume: 371.25 | |||
| Hydrophobic surface: 424.003 | Hydrophilic surface: 212.029 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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: 1 | ||||
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