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| SMILES: | O1CC(C)C(O)CC12OC1C(CCC(C1)C(=O)[O-])C2(O)CO |
| InChI: | InChI=1/C15H24O7/c1-8-6-21-15(5-11(8)17)14(20,7-16)10-3-2-9(13(18)19)4-12(10)22-15/h8-12,16-17,20H,2-7H2,1H3,(H,18,19)/p-1/t8-,9+,10-,11+,12+,14+,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=66.5846 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 315.342 g/mol | logS: -1.0704 | SlogP: -1.6116 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.253694 | Sterimol/B1: 3.62375 | Sterimol/B2: 3.9738 | Sterimol/B3: 5.2707 | |||
| Sterimol/B4: 5.64664 | Sterimol/L: 12.2915 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 477.033 | Positive charged surface: 331.934 | Negative charged surface: 145.098 | Volume: 282.75 | |||
| Hydrophobic surface: 292.069 | Hydrophilic surface: 184.964 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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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