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| SMILES: | OCC(NC(=O)CNC(=O)C(NC=O)C(C)C)C(=O)NC(CCC(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C16H26N4O9/c1-8(2)13(18-7-22)15(27)17-5-11(23)19-10(6-21)14(26)20-9(16(28)29)3-4-12(24)25/h7-10,13,21H,3-6H2,1-2H3,(H,17,27)(H,18,22)(H,19,23)(H,20,26)(H,24,25)(H,28,29)/p-2/t9-,10-,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=60.2974 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.387 g/mol | logS: -1.30158 | SlogP: -5.8849 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.043136 | Sterimol/B1: 2.49574 | Sterimol/B2: 3.26909 | Sterimol/B3: 4.81722 | |||
| Sterimol/B4: 6.41478 | Sterimol/L: 20.3027 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 683.154 | Positive charged surface: 408.387 | Negative charged surface: 274.767 | Volume: 364.125 | |||
| Hydrophobic surface: 277.274 | Hydrophilic surface: 405.88 | |||||
| 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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