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| SMILES: | OC1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)C(=O)[O-] |
| InChI: | InChI=1/C20H28O5/c1-18-7-5-12(21)9-11(18)3-4-13-14-6-8-20(25,17(23)24)19(14,2)10-15(22)16(13)18/h9,13-16,22,25H,3-8,10H2,1-2H3,(H,23,24)/p-1/t13-,14-,15-,16+,18-,19-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=105.639 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 347.431 g/mol | logS: -3.06225 | SlogP: 0.9701 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.165346 | Sterimol/B1: 2.12306 | Sterimol/B2: 3.54864 | Sterimol/B3: 5.30295 | |||
| Sterimol/B4: 6.25755 | Sterimol/L: 14.6259 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 522.248 | Positive charged surface: 328.801 | Negative charged surface: 193.447 | Volume: 332.25 | |||
| Hydrophobic surface: 336.959 | Hydrophilic surface: 185.289 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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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