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| SMILES: | O=C(NC(CC(=O)[O-])C(=O)[O-])C1CCC(CC1)CNC(=O)C([NH3+])CC(C)C |
| InChI: | InChI=1/C18H31N3O6/c1-10(2)7-13(19)17(25)20-9-11-3-5-12(6-4-11)16(24)21-14(18(26)27)8-15(22)23/h10-14H,3-9,19H2,1-2H3,(H,20,25)(H,21,24)(H,22,23)(H,26,27)/p-1/t11-,12-,13-,14+/m1/s1 |
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Potential Energy Epot(MMFF94)=55.9929 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 384.453 g/mol | logS: -2.3453 | SlogP: -3.0597 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0708598 | Sterimol/B1: 2.62177 | Sterimol/B2: 3.56185 | Sterimol/B3: 4.33166 | |||
| Sterimol/B4: 7.51829 | Sterimol/L: 18.6612 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 674.891 | Positive charged surface: 444.854 | Negative charged surface: 230.037 | Volume: 371.375 | |||
| Hydrophobic surface: 350.133 | Hydrophilic surface: 324.758 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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: 0 | ||||
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