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| SMILES: | O(C(C(NC(=O)C)C(O)C(O)C(O)CO)CC(=O)C(=O)[O-])C |
| InChI: | InChI=1/C12H21NO9/c1-5(15)13-9(11(19)10(18)7(17)4-14)8(22-2)3-6(16)12(20)21/h7-11,14,17-19H,3-4H2,1-2H3,(H,13,15)(H,20,21)/p-1/t7-,8+,9-,10-,11-/m1/s1 |
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Potential Energy Epot(MMFF94)=85.2573 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 322.29 g/mol | logS: 0.42749 | SlogP: -4.7098 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.100658 | Sterimol/B1: 2.08487 | Sterimol/B2: 3.53636 | Sterimol/B3: 3.67108 | |||
| Sterimol/B4: 8.43773 | Sterimol/L: 15.5866 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 530.588 | Positive charged surface: 331.783 | Negative charged surface: 198.804 | Volume: 278.875 | |||
| Hydrophobic surface: 237.615 | Hydrophilic surface: 292.973 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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