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| SMILES: | O=C1CCC2(C3C(C4CCC(C(=O)[O-])C4(CC3)C)CCC2=C1)COC(=O)C |
| InChI: | InChI=1/C22H30O5/c1-13(23)27-12-22-10-7-15(24)11-14(22)3-4-16-17-5-6-19(20(25)26)21(17,2)9-8-18(16)22/h11,16-19H,3-10,12H2,1-2H3,(H,25,26)/p-1/t16-,17-,18+,19-,21-,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=85.9316 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 373.469 g/mol | logS: -5.08115 | SlogP: 2.4276 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.262955 | Sterimol/B1: 2.54406 | Sterimol/B2: 3.31925 | Sterimol/B3: 5.18642 | |||
| Sterimol/B4: 7.61119 | Sterimol/L: 13.4714 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 566.476 | Positive charged surface: 354.602 | Negative charged surface: 211.874 | Volume: 363.375 | |||
| Hydrophobic surface: 401.904 | Hydrophilic surface: 164.572 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | 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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