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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)=146.314 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: 0.102143 | Sterimol/B1: 3.90974 | Sterimol/B2: 4.04077 | Sterimol/B3: 4.98355 | |||
| Sterimol/B4: 5.77296 | Sterimol/L: 18.7807 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 658.946 | Positive charged surface: 476.069 | Negative charged surface: 182.877 | Volume: 425.375 | |||
| Hydrophobic surface: 547.713 | Hydrophilic surface: 111.233 | |||||
| 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.