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| SMILES: | OC1(C2C3CCC(C(CCC(=O)[O-])C)C3(CCC2C2(C(C1)CC(O)CC2)C)C)C |
| InChI: | InChI=1/C25H42O4/c1-15(5-8-21(27)28)18-6-7-19-22-20(10-12-24(18,19)3)23(2)11-9-17(26)13-16(23)14-25(22,4)29/h15-20,22,26,29H,5-14H2,1-4H3,(H,27,28)/p-1/t15-,16+,17-,18-,19+,20+,22+,23+,24-,25-/m1/s1 |
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Potential Energy Epot(MMFF94)=108.716 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.599 g/mol | logS: -6.85151 | SlogP: 3.5333 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.131519 | Sterimol/B1: 2.66545 | Sterimol/B2: 4.02608 | Sterimol/B3: 5.02411 | |||
| Sterimol/B4: 7.71241 | Sterimol/L: 18.0616 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 635.183 | Positive charged surface: 452.71 | Negative charged surface: 182.473 | Volume: 424 | |||
| Hydrophobic surface: 413.98 | Hydrophilic surface: 221.203 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 10 | ||||||
| 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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