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| SMILES: | OC1(O)CC2CCC3C4CCC(C(CC(=O)[O-])C)C4(CCC3C2(CC1O)C)C |
| InChI: | InChI=1/C23H38O5/c1-13(10-20(25)26)16-6-7-17-15-5-4-14-11-23(27,28)19(24)12-22(14,3)18(15)8-9-21(16,17)2/h13-19,24,27-28H,4-12H2,1-3H3,(H,25,26)/p-1/t13-,14-,15-,16-,17+,18+,19+,21-,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=104.071 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.544 g/mol | logS: -7.1163 | SlogP: 2.0731 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0978001 | Sterimol/B1: 2.64347 | Sterimol/B2: 3.23057 | Sterimol/B3: 4.23505 | |||
| Sterimol/B4: 5.99867 | Sterimol/L: 18.4092 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 603.649 | Positive charged surface: 417.335 | Negative charged surface: 186.314 | Volume: 394.5 | |||
| Hydrophobic surface: 371.885 | Hydrophilic surface: 231.764 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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: 1 | ||||
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