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| SMILES: | O(C(C(O)C(O)CO)C(O)C=O)C(C(=O)NC(C(=O)[O-])C)C |
| InChI: | InChI=1/C12H21NO9/c1-5(12(20)21)13-11(19)6(2)22-10(8(17)4-15)9(18)7(16)3-14/h4-10,14,16-18H,3H2,1-2H3,(H,13,19)(H,20,21)/p-1/t5-,6+,7+,8+,9+,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=77.7666 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 322.29 g/mol | logS: -0.03885 | SlogP: -4.7114 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0958531 | Sterimol/B1: 2.60427 | Sterimol/B2: 2.99553 | Sterimol/B3: 4.98519 | |||
| Sterimol/B4: 6.90954 | Sterimol/L: 15.3767 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 536.619 | Positive charged surface: 319.766 | Negative charged surface: 216.853 | Volume: 276.25 | |||
| Hydrophobic surface: 192.682 | Hydrophilic surface: 343.937 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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