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| SMILES: | Oc1c(cccc1O)C(=O)NC(C(=O)NC(C(O)C)C(=O)[O-])C |
| InChI: | InChI=1/C14H18N2O7/c1-6(12(20)16-10(7(2)17)14(22)23)15-13(21)8-4-3-5-9(18)11(8)19/h3-7,10,17-19H,1-2H3,(H,15,21)(H,16,20)(H,22,23)/p-1/t6-,7-,10+/m1/s1 |
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Potential Energy Epot(MMFF94)=44.0947 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 325.297 g/mol | logS: -1.68785 | SlogP: -2.1684 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0396574 | Sterimol/B1: 3.09529 | Sterimol/B2: 3.6206 | Sterimol/B3: 4.29669 | |||
| Sterimol/B4: 5.32028 | Sterimol/L: 16.8503 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 541.187 | Positive charged surface: 303.326 | Negative charged surface: 237.861 | Volume: 282.25 | |||
| Hydrophobic surface: 277.417 | Hydrophilic surface: 263.77 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 2 | 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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