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| SMILES: | O1C23C(C(C)(C(O)C=C2)C1=O)C(C12CC(=C)C(O)(C1)CCC23)C(=O)[O-] |
| InChI: | InChI=1/C19H22O6/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/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/p-1/t10-,11-,12+,13+,16+,17-,18-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=91.4882 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 345.371 g/mol | logS: -1.91127 | SlogP: -0.3076 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.218278 | Sterimol/B1: 3.93147 | Sterimol/B2: 4.1216 | Sterimol/B3: 4.77755 | |||
| Sterimol/B4: 6.1185 | Sterimol/L: 12.6168 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 503.717 | Positive charged surface: 292.4 | Negative charged surface: 211.317 | Volume: 308.625 | |||
| Hydrophobic surface: 248.68 | Hydrophilic surface: 255.037 | |||||
| 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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