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| SMILES: | O=C(NC(CCC(=O)NC(CCCC([NH3+])C(=O)[O-])C(=O)[O-])C(=O)[O-])C ([NH3+])C |
| InChI: | InChI=1/C15H26N4O8/c1-7(16)12(21)19-10(15(26)27)5-6-11(20)18-9(14(24)25)4-2-3-8(17)13(22)23/h7-10H,2-6,16-17H2,1H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)/p-1/t7-,8-,9-,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=46.8998 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.385 g/mol | logS: -1.0547 | SlogP: -7.6029 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.12114 | Sterimol/B1: 4.47671 | Sterimol/B2: 5.26533 | Sterimol/B3: 6.21766 | |||
| Sterimol/B4: 6.43323 | Sterimol/L: 18.1613 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 677.825 | Positive charged surface: 410.913 | Negative charged surface: 266.912 | Volume: 346.5 | |||
| Hydrophobic surface: 221.247 | Hydrophilic surface: 456.578 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 6 | Basic groups: 2 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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