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| SMILES: | o1cc(cc1)CCC1(O)C2(C(C(CCC2)(C(=O)[O-])C)C(O)CC1C)C |
| InChI: | InChI=1/C20H30O5/c1-13-11-15(21)16-18(2,17(22)23)7-4-8-19(16,3)20(13,24)9-5-14-6-10-25-12-14/h6,10,12-13,15-16,21,24H,4-5,7-9,11H2,1-3H3,(H,22,23)/p-1/t13-,15-,16+,18+,19+,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=68.1278 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 349.447 g/mol | logS: -3.20597 | SlogP: 1.90657 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.128545 | Sterimol/B1: 2.50752 | Sterimol/B2: 3.27763 | Sterimol/B3: 4.17766 | |||
| Sterimol/B4: 7.88335 | Sterimol/L: 15.6893 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 546.1 | Positive charged surface: 331.999 | Negative charged surface: 214.101 | Volume: 344.625 | |||
| Hydrophobic surface: 402.755 | Hydrophilic surface: 143.345 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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