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| SMILES: | O=C1CCC(\C=C/C(O)CCCCC)C1CCCCCCC(=O)NCCCC(=O)[O-] |
| InChI: | InChI=1/C24H41NO5/c1-2-3-6-10-20(26)16-14-19-15-17-22(27)21(19)11-7-4-5-8-12-23(28)25-18-9-13-24(29)30/h14,16,19-21,26H,2-13,15,17-18H2,1H3,(H,25,28)(H,29,30)/p-1/b16-14-/t19-,20+,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=13.7147 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.586 g/mol | logS: -4.38897 | SlogP: 3.066 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0315122 | Sterimol/B1: 1.969 | Sterimol/B2: 3.70339 | Sterimol/B3: 5.17813 | |||
| Sterimol/B4: 10.9677 | Sterimol/L: 26.7581 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 853.472 | Positive charged surface: 618.755 | Negative charged surface: 234.716 | Volume: 449 | |||
| Hydrophobic surface: 592.671 | Hydrophilic surface: 260.801 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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