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| SMILES: | BrC1C2CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC(Br)C1=O)C)C |
| InChI: | InChI=1/C27H44Br2O/c1-16(2)7-6-8-17(3)19-11-12-20-18-9-10-22-24(29)25(30)23(28)15-27(22,5)21(18)13-14-26(19,20)4/h16-24H,6-15H2,1-5H3/t17-,18+,19+,20-,21+,22-,23-,24+,26+,27+/m0/s1 |
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Potential Energy Epot(MMFF94)=208.212 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 544.456 g/mol | logS: -13.0632 | SlogP: 9.2634 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0669823 | Sterimol/B1: 3.73756 | Sterimol/B2: 3.77823 | Sterimol/B3: 5.68872 | |||
| Sterimol/B4: 6.1596 | Sterimol/L: 18.6655 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 713.474 | Positive charged surface: 433.747 | Negative charged surface: 279.727 | Volume: 479.25 | |||
| Hydrophobic surface: 468.006 | Hydrophilic surface: 245.468 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.