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| SMILES: | OC(C(O)C(O)CO)C(O)C(=O)NC(CC(C)C)C(=O)[O-] |
| InChI: | InChI=1/C12H23NO8/c1-5(2)3-6(12(20)21)13-11(19)10(18)9(17)8(16)7(15)4-14/h5-10,14-18H,3-4H2,1-2H3,(H,13,19)(H,20,21)/p-1/t6-,7-,8-,9-,10+/m1/s1 |
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Potential Energy Epot(MMFF94)=66.8369 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 308.307 g/mol | logS: -0.56612 | SlogP: -4.2969 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.120935 | Sterimol/B1: 2.82376 | Sterimol/B2: 3.74334 | Sterimol/B3: 5.34262 | |||
| Sterimol/B4: 5.69018 | Sterimol/L: 14.5248 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 529.901 | Positive charged surface: 340.613 | Negative charged surface: 189.288 | Volume: 274.25 | |||
| Hydrophobic surface: 212.782 | Hydrophilic surface: 317.119 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | 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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