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| SMILES: | O1C23C(C(CC(O)C2)(C)C1=O)C(C12CC(C(C1)CCC23)=C)C(=O)[O-] |
| InChI: | InChI=1/C19H24O5/c1-9-5-18-6-10(9)3-4-12(18)19-8-11(20)7-17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/p-1/t10-,11-,12-,13-,14-,17-,18+,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=88.245 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 331.388 g/mol | logS: -3.33526 | SlogP: 0.8015 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.21808 | Sterimol/B1: 3.46497 | Sterimol/B2: 3.83297 | Sterimol/B3: 5.21593 | |||
| Sterimol/B4: 6.398 | Sterimol/L: 12.9389 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 496.829 | Positive charged surface: 307.708 | Negative charged surface: 189.121 | Volume: 304.25 | |||
| Hydrophobic surface: 298.797 | Hydrophilic surface: 198.032 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| 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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