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| SMILES: | O=C(CCC(C)C1CCC2C3C(CCC12C)C1(C(CC3)CCCC1)C)C |
| InChI: | InChI=1/C25H42O/c1-17(8-9-18(2)26)21-12-13-22-20-11-10-19-7-5-6-15-24(19,3)23(20)14-16-25(21,22)4/h17,19-23H,5-16H2,1-4H3/t17-,19+,20+,21-,22-,23+,24-,25+/m0/s1 |
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Potential Energy Epot(MMFF94)=230.575 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 358.61 g/mol | logS: -10.5498 | SlogP: 7.0407 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.128659 | Sterimol/B1: 2.1344 | Sterimol/B2: 5.13919 | Sterimol/B3: 5.70611 | |||
| Sterimol/B4: 5.7918 | Sterimol/L: 15.9411 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 601.222 | Positive charged surface: 446.031 | Negative charged surface: 155.191 | Volume: 390.5 | |||
| Hydrophobic surface: 521.7 | Hydrophilic surface: 79.522 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.