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| SMILES: | O=C(NCC(=O)NCC(=O)[O-])C1C2CC(C=C2)C1C(=O)[O-] |
| InChI: | InChI=1/C13H16N2O6/c16-8(14-5-9(17)18)4-15-12(19)10-6-1-2-7(3-6)11(10)13(20)21/h1-2,6-7,10-11H,3-5H2,(H,14,16)(H,15,19)(H,17,18)(H,20,21)/p-2/t6-,7+,10+,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=54.837 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 294.263 g/mol | logS: -0.7929 | SlogP: -3.8431 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.07341 | Sterimol/B1: 2.13389 | Sterimol/B2: 3.82332 | Sterimol/B3: 4.81805 | |||
| Sterimol/B4: 5.15857 | Sterimol/L: 16.0594 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 500.665 | Positive charged surface: 285.695 | Negative charged surface: 214.97 | Volume: 252 | |||
| Hydrophobic surface: 226.666 | Hydrophilic surface: 273.999 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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