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| SMILES: | O=C1C2C3(CC1)CCC1C4CCC(C(CCCC(C)C)C)C4(CCC1C23C)C |
| InChI: | InChI=1/C27H44O/c1-17(2)7-6-8-18(3)20-9-10-21-19-11-15-27-16-13-23(28)24(27)26(27,5)22(19)12-14-25(20,21)4/h17-22,24H,6-16H2,1-5H3/t18-,19+,20-,21-,22+,24+,25-,26+,27+/m1/s1 |
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Potential Energy Epot(MMFF94)=148.504 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 384.648 g/mol | logS: -10.8513 | SlogP: 7.2867 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.107705 | Sterimol/B1: 2.31194 | Sterimol/B2: 3.45551 | Sterimol/B3: 5.79222 | |||
| Sterimol/B4: 7.3723 | Sterimol/L: 17.483 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 668.017 | Positive charged surface: 484.379 | Negative charged surface: 183.639 | Volume: 425.75 | |||
| Hydrophobic surface: 546.121 | Hydrophilic surface: 121.896 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.