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| SMILES: | O1C(C(O)C([O-])C[NH3+])C(NC(=O)C)C([NH3+])C=C1C(=O)[O-] |
| InChI: | InChI=1/C11H18N3O6/c1-4(15)14-8-5(13)2-7(11(18)19)20-10(8)9(17)6(16)3-12/h2,5-6,8-10,17H,3,12-13H2,1H3,(H,14,15)(H,18,19)/q-1/p+1/t5-,6+,8+,9+,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=-11.566 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 289.288 g/mol | logS: 0.23179 | SlogP: -5.4639 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0668894 | Sterimol/B1: 2.52209 | Sterimol/B2: 2.80509 | Sterimol/B3: 3.09575 | |||
| Sterimol/B4: 9.8592 | Sterimol/L: 13.0403 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 490.132 | Positive charged surface: 338.282 | Negative charged surface: 151.85 | Volume: 251.625 | |||
| Hydrophobic surface: 197.557 | Hydrophilic surface: 292.575 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 3 | 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: 0 | ||||
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