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| SMILES: | OC1CC2C(C3CCC(C(C(=O)[O-])C)C13C)C(O)CC1=CC(=O)C=CC12C |
| InChI: | InChI=1/C22H30O5/c1-11(20(26)27)14-4-5-15-19-16(10-18(25)22(14,15)3)21(2)7-6-13(23)8-12(21)9-17(19)24/h6-8,11,14-19,24-25H,4-5,9-10H2,1-3H3,(H,26,27)/p-1/t11-,14+,15-,16-,17+,18-,19-,21-,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=97.4342 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 373.469 g/mol | logS: -3.75608 | SlogP: 1.2381 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.144712 | Sterimol/B1: 2.43135 | Sterimol/B2: 3.76424 | Sterimol/B3: 4.09131 | |||
| Sterimol/B4: 6.43645 | Sterimol/L: 16.033 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 557.63 | Positive charged surface: 330.301 | Negative charged surface: 227.329 | Volume: 363.375 | |||
| Hydrophobic surface: 330.851 | Hydrophilic surface: 226.779 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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