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| SMILES: | OCC(NC(=O)CNC(=O)C(NC=O)C)C(=O)NC(CCC(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C14H22N4O9/c1-7(16-6-20)12(24)15-4-10(21)17-9(5-19)13(25)18-8(14(26)27)2-3-11(22)23/h6-9,19H,2-5H2,1H3,(H,15,24)(H,16,20)(H,17,21)(H,18,25)(H,22,23)(H,26,27)/p-2/t7-,8-,9+/m0/s1 |
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Potential Energy Epot(MMFF94)=65.3053 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.333 g/mol | logS: -0.89804 | SlogP: -6.521 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0476844 | Sterimol/B1: 2.97754 | Sterimol/B2: 3.5679 | Sterimol/B3: 4.83709 | |||
| Sterimol/B4: 6.95456 | Sterimol/L: 19.2739 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 646.911 | Positive charged surface: 372.145 | Negative charged surface: 274.766 | Volume: 329.75 | |||
| Hydrophobic surface: 224.344 | Hydrophilic surface: 422.567 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 4 | Basic groups: 0 | |||
| 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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