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| SMILES: | O1C(CN)C(O)C(O)C(O)C1OC1C(O)C(O)C([NH3+])CC1[NH3+] |
| InChI: | InChI=1/C12H25N3O7/c13-2-5-7(17)8(18)10(20)12(21-5)22-11-4(15)1-3(14)6(16)9(11)19/h3-12,16-20H,1-2,13-15H2/p+2/t3-,4+,5-,6+,7-,8+,9-,10-,11-,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=89.4904 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 325.362 g/mol | logS: 1.7314 | SlogP: -6.5156 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.100674 | Sterimol/B1: 2.89087 | Sterimol/B2: 3.67376 | Sterimol/B3: 3.90008 | |||
| Sterimol/B4: 6.1026 | Sterimol/L: 13.7714 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 509.948 | Positive charged surface: 421.149 | Negative charged surface: 88.7996 | Volume: 287.375 | |||
| Hydrophobic surface: 183.257 | Hydrophilic surface: 326.691 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 2 | |||
| 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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