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| SMILES: | Brc1ccc(cc1)C(P(OC1CC(CCC1C(C)C)C)(OC1CC(CCC1C(C)C)C)=O)O |
| InChI: | InChI=1/C27H44BrO4P/c1-17(2)23-13-7-19(5)15-25(23)31-33(30,27(29)21-9-11-22(28)12-10-21)32-26-16-20(6)8-14-24(26)18(3)4/h9-12,17-20,23-27,29H,7-8,13-16H2,1-6H3/t19-,20+,23-,24-,25-,26-,27+,33-/m1/s1 |
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Potential Energy Epot(MMFF94)=124.672 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 543.523 g/mol | logS: -8.585 | SlogP: 7.6132 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.358022 | Sterimol/B1: 3.48993 | Sterimol/B2: 3.76678 | Sterimol/B3: 7.06327 | |||
| Sterimol/B4: 7.44795 | Sterimol/L: 15.5081 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 738.633 | Positive charged surface: 470.722 | Negative charged surface: 267.911 | Volume: 509.375 | |||
| Hydrophobic surface: 625.378 | Hydrophilic surface: 113.255 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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.