Type: Neutral
Formula: C27H45BrO
SMILES: |
BrC1CC2(C(CC1=O)CCC1C3CCC(C(CCCC(C)C)C)C3(CCC12)C)C |
InChI: |
InChI=1/C27H45BrO/c1-17(2)7-6-8-18(3)21-11-12-22-20-10-9-19-15-25(29)24(28)16-27(19,5)23(20)13-14-26(21,22)4/h17-24H,6-16H2,1-5H3/t18-,19-,20+,21-,22-,23+,24-,26+,27-/m0/s1 |
MOE's Descriptors
Physical Properties | | | |
Molecular Weight: 465.56 g/mol | logS: -12.165 | SlogP: 8.4701 | Reactive groups: 0 |
| | | |
Topological Properties | | | |
Globularity: 0.109298 | Sterimol/B1: 2.30637 | Sterimol/B2: 3.99895 | Sterimol/B3: 5.58477 |
Sterimol/B4: 8.14276 | Sterimol/L: 16.9948 | | | |
| | | |
Surface and Volume Properties | | | |
Accessible surface: 676.986 | Positive charged surface: 442.149 | Negative charged surface: 234.837 | Volume: 454.125 |
Hydrophobic surface: 483.635 | Hydrophilic surface: 193.351 | | |
| | | |
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 | |
|
search links for this molecule: |
|
|
|
|
Ions/Tautomers related molecules: no related molecules available. | | | |