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| SMILES: | O1C(CO)C(O)C([NH3+])C(O)C1OC1C(O)C(O)C([NH3+])CC1N |
| InChI: | InChI=1/C12H25N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-9(19)6(15)8(18)5(2-16)21-12/h3-12,16-20H,1-2,13-15H2/p+2/t3-,4+,5+,6-,7+,8+,9+,10-,11-,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=81.6433 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: 0.0953951 | Sterimol/B1: 2.98951 | Sterimol/B2: 3.31743 | Sterimol/B3: 3.58731 | |||
| Sterimol/B4: 6.48864 | Sterimol/L: 13.7643 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 518.008 | Positive charged surface: 423.128 | Negative charged surface: 94.8793 | Volume: 289 | |||
| Hydrophobic surface: 191.416 | Hydrophilic surface: 326.592 | |||||
| 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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