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| SMILES: | O1C(CO)C(O)C(O)C(O)C1OC(C(O)CC(O)=O)CO |
| InChI: | InChI=1/C11H20O10/c12-2-5(4(14)1-7(15)16)20-11-10(19)9(18)8(17)6(3-13)21-11/h4-6,8-14,17-19H,1-3H2,(H,15,16)/t4-,5-,6-,8-,9+,10+,11+/m1/s1 |
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Potential Energy Epot(MMFF94)=98.0473 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 312.271 g/mol | logS: 1.43209 | SlogP: -4.0006 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.154494 | Sterimol/B1: 3.26126 | Sterimol/B2: 3.57388 | Sterimol/B3: 3.77747 | |||
| Sterimol/B4: 6.65309 | Sterimol/L: 13.1767 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 493.565 | Positive charged surface: 370.654 | Negative charged surface: 122.91 | Volume: 259 | |||
| Hydrophobic surface: 165.751 | Hydrophilic surface: 327.814 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 10 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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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Ions/Tautomers related molecules
