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| SMILES: | O(C(=O)C)C1CCC2(C3C(CCC2C1(C)C)(C)C1(C(C2C(C)C(CCC2(CC1)C(=O )[O-])C)=CC3=O)C)C |
| InChI: | InChI=1/C32H48O5/c1-18-9-14-32(27(35)36)16-15-30(7)21(25(32)19(18)2)17-22(34)26-29(6)12-11-24(37-20(3)33)28(4,5)23(29)10-13-31(26,30)8/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)/p-1/t18-,19+,23+,24+,25+,26-,29+,30-,31-,32+/m1/s1 |
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Potential Energy Epot(MMFF94)=147.705 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 511.723 g/mol | logS: -8.37605 | SlogP: 5.5046 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0932826 | Sterimol/B1: 2.59207 | Sterimol/B2: 3.219 | Sterimol/B3: 5.41673 | |||
| Sterimol/B4: 7.68464 | Sterimol/L: 19.8228 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 726.153 | Positive charged surface: 482.157 | Negative charged surface: 243.996 | Volume: 522.375 | |||
| Hydrophobic surface: 520.92 | Hydrophilic surface: 205.233 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 10 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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