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| SMILES: | OC(C(O)C(O)CO)C(O)C(=O)NCCCCCC(=O)[O-] |
| InChI: | InChI=1/C12H23NO8/c14-6-7(15)9(18)10(19)11(20)12(21)13-5-3-1-2-4-8(16)17/h7,9-11,14-15,18-20H,1-6H2,(H,13,21)(H,16,17)/p-1/t7-,9-,10+,11+/m1/s1 |
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Potential Energy Epot(MMFF94)=43.5347 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 308.307 g/mol | logS: 0.50607 | SlogP: -4.1512 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0351465 | Sterimol/B1: 3.06738 | Sterimol/B2: 3.69281 | Sterimol/B3: 4.75393 | |||
| Sterimol/B4: 5.17186 | Sterimol/L: 18.583 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 565.338 | Positive charged surface: 384.452 | Negative charged surface: 180.887 | Volume: 274.875 | |||
| Hydrophobic surface: 254.202 | Hydrophilic surface: 311.136 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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