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| SMILES: | Oc1ccc(cc1)CCN\C=C/C=1CC(N=C(C=1)C(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C17H18N2O5/c20-13-3-1-11(2-4-13)5-7-18-8-6-12-9-14(16(21)22)19-15(10-12)17(23)24/h1-4,6,8-9,15,18,20H,5,7,10H2,(H,21,22)(H,23,24)/p-2/b8-6+/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=118.345 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 328.324 g/mol | logS: -2.58234 | SlogP: -1.32253 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0383819 | Sterimol/B1: 2.43511 | Sterimol/B2: 4.86263 | Sterimol/B3: 4.89523 | |||
| Sterimol/B4: 5.26245 | Sterimol/L: 19.4963 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 597.461 | Positive charged surface: 307.886 | Negative charged surface: 289.576 | Volume: 300.375 | |||
| Hydrophobic surface: 330.748 | Hydrophilic surface: 266.713 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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