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| SMILES: | O=C([O-])C(NC(=O)NCCNC(=O)NC(C(=O)[O-])C)C |
| InChI: | InChI=1/C10H18N4O6/c1-5(7(15)16)13-9(19)11-3-4-12-10(20)14-6(2)8(17)18/h5-6H,3-4H2,1-2H3,(H,15,16)(H,17,18)(H2,11,13,19)(H2,12,14,20)/p-2/t5-,6+ |
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Potential Energy Epot(MMFF94)=-12.6745 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 288.26 g/mol | logS: -0.78512 | SlogP: -4.1384 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0225253 | Sterimol/B1: 2.52671 | Sterimol/B2: 3.03436 | Sterimol/B3: 3.64701 | |||
| Sterimol/B4: 5.15121 | Sterimol/L: 18.9121 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 534.901 | Positive charged surface: 314.408 | Negative charged surface: 220.493 | Volume: 247.75 | |||
| Hydrophobic surface: 207.612 | Hydrophilic surface: 327.289 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 0 | |||
| 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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