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| SMILES: | O1C23C(C(C)(C(O)CC2)C1=O)C(C12CC(=C)C(O)(C1)CCC23)C(=O)[O-] |
| InChI: | InChI=1/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/p-1/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=94.7114 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 347.387 g/mol | logS: -1.80899 | SlogP: -0.0836 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.206131 | Sterimol/B1: 3.60816 | Sterimol/B2: 3.79168 | Sterimol/B3: 5.22536 | |||
| Sterimol/B4: 6.15447 | Sterimol/L: 13.251 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 503.17 | Positive charged surface: 307.943 | Negative charged surface: 195.227 | Volume: 313.75 | |||
| Hydrophobic surface: 280.135 | Hydrophilic surface: 223.035 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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