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| SMILES: | OC1C2C3CCC(C(CCC(=O)[O-])C)C3(CCC2C2(C(C1)CCCC2)C)C |
| InChI: | InChI=1/C24H40O3/c1-15(7-10-21(26)27)17-8-9-18-22-19(11-13-24(17,18)3)23(2)12-5-4-6-16(23)14-20(22)25/h15-20,22,25H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,17+,18+,19+,20+,22+,23-,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=92.0666 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 375.573 g/mol | logS: -8.18241 | SlogP: 4.1724 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.176343 | Sterimol/B1: 2.04321 | Sterimol/B2: 5.19369 | Sterimol/B3: 5.21988 | |||
| Sterimol/B4: 6.45417 | Sterimol/L: 15.894 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 608.02 | Positive charged surface: 438.796 | Negative charged surface: 169.224 | Volume: 400.625 | |||
| Hydrophobic surface: 439.319 | Hydrophilic surface: 168.701 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| 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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