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| SMILES: | OC1C([NH3+])C=C(CC1O)C(=O)NCCC(=O)N |
| InChI: | InChI=1/C10H17N3O4/c11-6-3-5(4-7(14)9(6)16)10(17)13-2-1-8(12)15/h3,6-7,9,14,16H,1-2,4,11H2,(H2,12,15)(H,13,17)/p+1/t6-,7-,9-/m1/s1 |
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Potential Energy Epot(MMFF94)=1.49943 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 244.271 g/mol | logS: 0.26835 | SlogP: -3.3596 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0809375 | Sterimol/B1: 2.78711 | Sterimol/B2: 3.14519 | Sterimol/B3: 3.68845 | |||
| Sterimol/B4: 5.33668 | Sterimol/L: 14.487 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 470.335 | Positive charged surface: 359.557 | Negative charged surface: 110.778 | Volume: 226.375 | |||
| Hydrophobic surface: 161.592 | Hydrophilic surface: 308.743 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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