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| SMILES: | O=C([O-])C1N=C(C=C(C1)\C=C\NC(CCC(=O)N)C(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C14H17N3O7/c15-11(18)2-1-8(12(19)20)16-4-3-7-5-9(13(21)22)17-10(6-7)14(23)24/h3-5,8,10,16H,1-2,6H2,(H2,15,18)(H,19,20)(H,21,22)(H,23,24)/p-3/b4-3+/t8-,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=122.335 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 336.28 g/mol | logS: -1.73346 | SlogP: -4.8868 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.138511 | Sterimol/B1: 4.21075 | Sterimol/B2: 4.94546 | Sterimol/B3: 5.05569 | |||
| Sterimol/B4: 5.41896 | Sterimol/L: 15.7721 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 581.615 | Positive charged surface: 281.594 | Negative charged surface: 300.021 | Volume: 284.875 | |||
| Hydrophobic surface: 176.623 | Hydrophilic surface: 404.992 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 6 | 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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