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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])CC(NC(=O)C)C(=O)[O-] |
| InChI: | InChI=1/C11H16N2O8/c1-5(14)12-7(11(20)21)4-8(15)13-6(10(18)19)2-3-9(16)17/h6-7H,2-4H2,1H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)(H,20,21)/p-3/t6-,7-/m1/s1 |
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Potential Energy Epot(MMFF94)=54.7772 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 301.231 g/mol | logS: -0.67752 | SlogP: -5.6041 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.202804 | Sterimol/B1: 2.32859 | Sterimol/B2: 4.03956 | Sterimol/B3: 4.91255 | |||
| Sterimol/B4: 7.24431 | Sterimol/L: 13.3628 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 510.114 | Positive charged surface: 234.261 | Negative charged surface: 275.853 | Volume: 249 | |||
| Hydrophobic surface: 177.59 | Hydrophilic surface: 332.524 | |||||
| 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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