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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+/m0/s1 |
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Potential Energy Epot(MMFF94)=1.59338 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: 0.109563 | Sterimol/B1: 2.98355 | Sterimol/B2: 4.90811 | Sterimol/B3: 5.53563 | |||
| Sterimol/B4: 7.55068 | Sterimol/L: 15.7825 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 575.601 | Positive charged surface: 404.514 | Negative charged surface: 171.087 | Volume: 310.125 | |||
| Hydrophobic surface: 351.149 | Hydrophilic surface: 224.452 | |||||
| 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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