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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+/m0/s1 |
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Potential Energy Epot(MMFF94)=146.274 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: 0.14126 | Sterimol/B1: 2.49869 | Sterimol/B2: 3.98401 | Sterimol/B3: 5.10749 | |||
| Sterimol/B4: 7.56045 | Sterimol/L: 17.2863 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 672.713 | Positive charged surface: 468.043 | Negative charged surface: 204.67 | Volume: 488.875 | |||
| Hydrophobic surface: 456.351 | Hydrophilic surface: 216.362 | |||||
| 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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