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| SMILES: | O1C(CO)C(O)C(O)C([NH3+])C1OC1C(O)C(O)C([NH3+])CC1[NH3+] |
| InChI: | InChI=1/C12H25N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-6(15)9(19)8(18)5(2-16)21-12/h3-12,16-20H,1-2,13-15H2/p+3/t3-,4-,5+,6-,7-,8-,9+,10+,11-,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=101.191 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 326.37 g/mol | logS: 1.75579 | SlogP: -7.2324 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.123911 | Sterimol/B1: 2.28858 | Sterimol/B2: 4.00102 | Sterimol/B3: 5.29462 | |||
| Sterimol/B4: 5.64774 | Sterimol/L: 13.9394 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 523.268 | Positive charged surface: 461.298 | Negative charged surface: 61.9699 | Volume: 289.375 | |||
| Hydrophobic surface: 197.945 | Hydrophilic surface: 325.323 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 3 | |||
| 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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