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| SMILES: | O1C(C[NH3+])C([O-])C(OC)C([NH3+])C1OC1C(O)C(O)C([NH3+])CC1[N H3+] |
| InChI: | InChI=1/C13H27N4O6/c1-21-12-7(17)13(22-6(3-14)9(12)19)23-11-5(16)2-4(15)8(18)10(11)20/h4-13,18,20H,2-3,14-17H2,1H3/q-1/p+4/t4-,5+,6+,7-,8-,9-,10-,11+,12-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=77.9477 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 339.413 g/mol | logS: 1.46958 | SlogP: -6.8905 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.218664 | Sterimol/B1: 3.16222 | Sterimol/B2: 3.31399 | Sterimol/B3: 5.17381 | |||
| Sterimol/B4: 6.92808 | Sterimol/L: 12.9243 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 532.897 | Positive charged surface: 490.988 | Negative charged surface: 41.9091 | Volume: 311.625 | |||
| Hydrophobic surface: 263.865 | Hydrophilic surface: 269.032 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 1 | Basic groups: 4 | |||
| Chiral centers: 10 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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