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| SMILES: | Oc1cc(ccc1O)CC(N\C=C/C=1CC(N=C(C=1)C(=O)[O-])C(=O)[O-])C(=O) [O-] |
| InChI: | InChI=1/C18H18N2O8/c21-14-2-1-9(8-15(14)22)5-11(16(23)24)19-4-3-10-6-12(17(25)26)20-13(7-10)18(27)28/h1-4,6,8,11,13,19,21-22H,5,7H2,(H,23,24)(H,25,26)(H,27,28)/p-3/b4-3+/t11-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=146.65 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 387.324 g/mol | logS: -2.47668 | SlogP: -3.49843 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.141647 | Sterimol/B1: 2.53468 | Sterimol/B2: 5.23519 | Sterimol/B3: 6.40358 | |||
| Sterimol/B4: 6.76473 | Sterimol/L: 15.7226 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 629.838 | Positive charged surface: 291.667 | Negative charged surface: 338.171 | Volume: 331 | |||
| Hydrophobic surface: 249.678 | Hydrophilic surface: 380.16 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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: 1 | ||||
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