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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])C1CCCCC1C(=O)[O-] |
| InChI: | InChI=1/C13H19NO7/c15-10(16)6-5-9(13(20)21)14-11(17)7-3-1-2-4-8(7)12(18)19/h7-9H,1-6H2,(H,14,17)(H,15,16)(H,18,19)(H,20,21)/p-3/t7-,8+,9+/m1/s1 |
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Potential Energy Epot(MMFF94)=55.5791 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 298.271 g/mol | logS: -1.71145 | SlogP: -3.6925 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.120035 | Sterimol/B1: 3.1751 | Sterimol/B2: 3.28188 | Sterimol/B3: 4.47225 | |||
| Sterimol/B4: 6.67497 | Sterimol/L: 13.8238 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 493.738 | Positive charged surface: 253.354 | Negative charged surface: 240.384 | Volume: 258.5 | |||
| Hydrophobic surface: 225.867 | Hydrophilic surface: 267.871 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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