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| SMILES: | O1C(C2CCC3(CC=C(CCC23O)C(=O)[O-])C1=O)(\C=C\C=C(\C(=O)[O-])/ C)C |
| InChI: | InChI=1/C20H24O7/c1-12(15(21)22)4-3-8-18(2)14-7-10-19(17(25)27-18)9-5-13(16(23)24)6-11-20(14,19)26/h3-5,8,14,26H,6-7,9-11H2,1-2H3,(H,21,22)(H,23,24)/p-2/b8-3+,12-4-/t14-,18+,19+,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=77.2671 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 374.389 g/mol | logS: -2.703 | SlogP: -0.458 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.152054 | Sterimol/B1: 4.41699 | Sterimol/B2: 4.46378 | Sterimol/B3: 4.70509 | |||
| Sterimol/B4: 4.72539 | Sterimol/L: 16.7985 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 592.441 | Positive charged surface: 321.625 | Negative charged surface: 270.816 | Volume: 343.125 | |||
| Hydrophobic surface: 331.424 | Hydrophilic surface: 261.017 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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