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| SMILES: | OC1CCC2(C(CCC3(C2CC=C2C4CC(CCC4(C(=O)[O-])C(O)CC23C)(C)C)C)C 1(C)C)C |
| InChI: | InChI=1/C30H48O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/p-1/t19-,20+,21+,22+,23+,27+,28-,29-,30-/m1/s1 |
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Potential Energy Epot(MMFF94)=142.501 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 471.702 g/mol | logS: -7.85099 | SlogP: 4.8697 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.137487 | Sterimol/B1: 2.52953 | Sterimol/B2: 4.03877 | Sterimol/B3: 6.05628 | |||
| Sterimol/B4: 6.54462 | Sterimol/L: 16.9193 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 671.775 | Positive charged surface: 471.661 | Negative charged surface: 200.114 | Volume: 489.125 | |||
| Hydrophobic surface: 465.121 | Hydrophilic surface: 206.654 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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