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| SMILES: | OC1CC(N(C1)C(=O)C[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C12H19N3O7/c13-4-9(17)15-5-6(16)3-8(15)11(20)14-7(12(21)22)1-2-10(18)19/h6-8,16H,1-5,13H2,(H,14,20)(H,18,19)(H,21,22)/p-1/t6-,7+,8+/m1/s1 |
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Potential Energy Epot(MMFF94)=18.179 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 316.29 g/mol | logS: -0.241 | SlogP: -6.0451 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.206709 | Sterimol/B1: 3.77907 | Sterimol/B2: 3.86146 | Sterimol/B3: 4.19708 | |||
| Sterimol/B4: 7.04549 | Sterimol/L: 12.3886 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 484.009 | Positive charged surface: 306.903 | Negative charged surface: 177.106 | Volume: 268.75 | |||
| Hydrophobic surface: 181.367 | Hydrophilic surface: 302.642 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 4 | 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: 0 | ||||
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