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| SMILES: | OC1CC2C(C3CCC(C(CCC(=O)[O-])C)C13C)CCC1CCCCC12C |
| InChI: | InChI=1/C24H40O3/c1-15(7-12-22(26)27)18-10-11-19-17-9-8-16-6-4-5-13-23(16,2)20(17)14-21(25)24(18,19)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,17+,18+,19+,20-,21-,23-,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=96.1153 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 375.573 g/mol | logS: -7.86896 | SlogP: 4.1724 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.103083 | Sterimol/B1: 2.61841 | Sterimol/B2: 3.61032 | Sterimol/B3: 4.61513 | |||
| Sterimol/B4: 6.0909 | Sterimol/L: 18.9914 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 610.208 | Positive charged surface: 440.327 | Negative charged surface: 169.881 | Volume: 399.875 | |||
| Hydrophobic surface: 448.908 | Hydrophilic surface: 161.3 | |||||
| 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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