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| SMILES: | O1C(C(=O)[O-])C(O)C(O)C(O)C1OC1CC(CCC1C(C)C)C |
| InChI: | InChI=1/C16H28O7/c1-7(2)9-5-4-8(3)6-10(9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h7-14,16-19H,4-6H2,1-3H3,(H,20,21)/p-1/t8-,9+,10+,11+,12-,13+,14+,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=84.6965 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 331.385 g/mol | logS: -2.77263 | SlogP: -0.9787 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.184052 | Sterimol/B1: 2.03106 | Sterimol/B2: 3.72958 | Sterimol/B3: 4.0264 | |||
| Sterimol/B4: 9.06053 | Sterimol/L: 13.2236 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 536.265 | Positive charged surface: 359.568 | Negative charged surface: 176.697 | Volume: 312.625 | |||
| Hydrophobic surface: 315.035 | Hydrophilic surface: 221.23 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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