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| SMILES: | Oc1ccc(cc1)CC(N\C=C/C=1CC(N=C(C=1)C(=O)[O-])C(=O)[O-])C(=O)[ O-] |
| InChI: | InChI=1/C18H18N2O7/c21-12-3-1-10(2-4-12)7-13(16(22)23)19-6-5-11-8-14(17(24)25)20-15(9-11)18(26)27/h1-6,8,13,15,19,21H,7,9H2,(H,22,23)(H,24,25)(H,26,27)/p-3/b6-5+/t13-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=123.849 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 371.325 g/mol | logS: -2.83863 | SlogP: -3.20403 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0893015 | Sterimol/B1: 2.23077 | Sterimol/B2: 4.84409 | Sterimol/B3: 5.04927 | |||
| Sterimol/B4: 6.33834 | Sterimol/L: 15.6261 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 544.609 | Positive charged surface: 242.982 | Negative charged surface: 301.627 | Volume: 320.125 | |||
| Hydrophobic surface: 252.473 | Hydrophilic surface: 292.136 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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