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| SMILES: | O1C(\C=C\C(O)CCCCC)C(CCC(=O)[O-])C(O)CC1O |
| InChI: | InChI=1/C16H28O6/c1-2-3-4-5-11(17)6-8-14-12(7-9-15(19)20)13(18)10-16(21)22-14/h6,8,11-14,16-18,21H,2-5,7,9-10H2,1H3,(H,19,20)/p-1/b8-6+/t11-,12+,13+,14-,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=7.60034 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 315.386 g/mol | logS: -2.35367 | SlogP: 0.0983 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0711353 | Sterimol/B1: 2.63878 | Sterimol/B2: 4.81614 | Sterimol/B3: 6.12173 | |||
| Sterimol/B4: 6.52174 | Sterimol/L: 16.6251 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 608.759 | Positive charged surface: 423.346 | Negative charged surface: 185.414 | Volume: 311.125 | |||
| Hydrophobic surface: 346.875 | Hydrophilic surface: 261.884 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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: 0 | Oprea's lead like rule: 1 | ||||
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