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| SMILES: | O1CC(=CC1=O)C1CCC2(O)C3C(CCC12C)C1(CCC(O)CC1(O)CC3)C#N |
| InChI: | InChI=1/C23H31NO5/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18-,20-,21-,22+,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=129.723 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.503 g/mol | logS: -2.97573 | SlogP: 2.22288 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.190045 | Sterimol/B1: 2.58459 | Sterimol/B2: 3.62668 | Sterimol/B3: 5.97088 | |||
| Sterimol/B4: 7.22243 | Sterimol/L: 14.5892 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 559.354 | Positive charged surface: 378.293 | Negative charged surface: 181.061 | Volume: 375.875 | |||
| Hydrophobic surface: 327.941 | Hydrophilic surface: 231.413 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.