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| SMILES: | O(CC1CC(CCC1C(O)(C(=O)[O-])C)C(O)(C(=O)[O-])C)c1cc(ccc1)C(=[ NH2+])N |
| InChI: | InChI=1/C20H28N2O7/c1-19(27,17(23)24)13-6-7-15(20(2,28)18(25)26)12(8-13)10-29-14-5-3-4-11(9-14)16(21)22/h3-5,9,12-13,15,27-28H,6-8,10H2,1-2H3,(H3,21,22)(H,23,24)(H,25,26)/p-1/t12-,13+,15-,19+,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=98.3755 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.443 g/mol | logS: -3.60881 | SlogP: -3.4359 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0707233 | Sterimol/B1: 2.92305 | Sterimol/B2: 3.58694 | Sterimol/B3: 3.92382 | |||
| Sterimol/B4: 9.36964 | Sterimol/L: 15.9776 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 642.487 | Positive charged surface: 391.621 | Negative charged surface: 250.865 | Volume: 376.125 | |||
| Hydrophobic surface: 316.163 | Hydrophilic surface: 326.324 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 2 | |||
| Chiral centers: 5 | ||||||
| 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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