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| SMILES: | OC(C(NC(=O)C)C(O)C(=O)C(=O)[O-])C(O)C(O)CO |
| InChI: | InChI=1/C10H17NO9/c1-3(13)11-5(8(17)9(18)10(19)20)7(16)6(15)4(14)2-12/h4-8,12,14-17H,2H2,1H3,(H,11,13)(H,19,20)/p-1/t4-,5+,6-,7-,8-/m1/s1 |
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Potential Energy Epot(MMFF94)=64.4868 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 294.236 g/mol | logS: 0.65459 | SlogP: -5.754 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.136567 | Sterimol/B1: 2.29615 | Sterimol/B2: 2.83973 | Sterimol/B3: 4.77534 | |||
| Sterimol/B4: 7.1939 | Sterimol/L: 13.4691 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 475.782 | Positive charged surface: 272.046 | Negative charged surface: 203.736 | Volume: 240.75 | |||
| Hydrophobic surface: 171.048 | Hydrophilic surface: 304.734 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | 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: 1 | Oprea's lead like rule: 0 | ||||
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