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| SMILES: | O(C)c1cc2CCC3C(CCC(C(=O)[O-])(C)C3C(OC)=O)c2cc1 |
| InChI: | InChI=1/C19H24O5/c1-19(18(21)22)9-8-14-13-7-5-12(23-2)10-11(13)4-6-15(14)16(19)17(20)24-3/h5,7,10,14-16H,4,6,8-9H2,1-3H3,(H,21,22)/p-1/t14-,15-,16+,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=66.196 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 331.388 g/mol | logS: -3.99219 | SlogP: 1.68037 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.115691 | Sterimol/B1: 3.57644 | Sterimol/B2: 3.68243 | Sterimol/B3: 4.56471 | |||
| Sterimol/B4: 6.26856 | Sterimol/L: 15.6506 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 551.329 | Positive charged surface: 388.735 | Negative charged surface: 162.594 | Volume: 319.625 | |||
| Hydrophobic surface: 443.308 | Hydrophilic surface: 108.021 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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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