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| SMILES: | OCC(NC(=O)CNC(=O)C([NH3+])C(C)C)C(=O)NC(CCC(=O)[O-])C(=O)[O- ] |
| InChI: | InChI=1/C15H26N4O8/c1-7(2)12(16)14(25)17-5-10(21)18-9(6-20)13(24)19-8(15(26)27)3-4-11(22)23/h7-9,12,20H,3-6,16H2,1-2H3,(H,17,25)(H,18,21)(H,19,24)(H,22,23)(H,26,27)/p-1/t8-,9+,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=78.3603 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.385 g/mol | logS: -0.8997 | SlogP: -6.389 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0649528 | Sterimol/B1: 3.46425 | Sterimol/B2: 4.29471 | Sterimol/B3: 4.72212 | |||
| Sterimol/B4: 5.86278 | Sterimol/L: 18.9115 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 663.847 | Positive charged surface: 408.518 | Negative charged surface: 255.329 | Volume: 345.5 | |||
| Hydrophobic surface: 256.664 | Hydrophilic surface: 407.183 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | 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: 1 | Oprea's lead like rule: 0 | ||||
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