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| SMILES: | OC1CC(O)C(\C=C\C(O)CCCCC)C1CC(=O)C(O)CCCC(=O)[O-] |
| InChI: | InChI=1/C20H34O7/c1-2-3-4-6-13(21)9-10-14-15(18(24)12-17(14)23)11-19(25)16(22)7-5-8-20(26)27/h9-10,13-18,21-24H,2-8,11-12H2,1H3,(H,26,27)/p-1/b10-9+/t13-,14+,15+,16-,17+,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=38.4641 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 385.477 g/mol | logS: -2.29928 | SlogP: 0.082 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.044995 | Sterimol/B1: 2.82966 | Sterimol/B2: 4.30254 | Sterimol/B3: 6.7278 | |||
| Sterimol/B4: 8.68011 | Sterimol/L: 18.6653 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 720.974 | Positive charged surface: 500.768 | Negative charged surface: 220.206 | Volume: 383.625 | |||
| Hydrophobic surface: 432.876 | Hydrophilic surface: 288.098 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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