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| SMILES: | O=C([O-])C1[NH2+]CC(/C(=C\C=C\C(C(=O)[O-])C)/C)C1CC(=O)[O-] |
| InChI: | InChI=1/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/p-2/b5-3+,8-4-/t9-,10+,11-,13+/m1/s1 |
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Potential Energy Epot(MMFF94)=54.2836 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 309.318 g/mol | logS: -2.01816 | SlogP: -4.0572 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.18916 | Sterimol/B1: 4.12293 | Sterimol/B2: 4.32014 | Sterimol/B3: 5.22951 | |||
| Sterimol/B4: 6.19273 | Sterimol/L: 13.9673 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 541.463 | Positive charged surface: 279.011 | Negative charged surface: 262.452 | Volume: 285.375 | |||
| Hydrophobic surface: 233.363 | Hydrophilic surface: 308.1 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | Acid groups: 6 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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