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| SMILES: | O1c2cc(OCC3C=CCC(C(C)=C)C3(CCC(=O)[O-])C)ccc2C=CC1=O |
| InChI: | InChI=1/C23H26O5/c1-15(2)19-6-4-5-17(23(19,3)12-11-21(24)25)14-27-18-9-7-16-8-10-22(26)28-20(16)13-18/h4-5,7-10,13,17,19H,1,6,11-12,14H2,2-3H3,(H,24,25)/p-1/t17-,19+,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=91.1613 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 381.448 g/mol | logS: -5.88288 | SlogP: 3.3024 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0890989 | Sterimol/B1: 2.99256 | Sterimol/B2: 4.10236 | Sterimol/B3: 4.90501 | |||
| Sterimol/B4: 7.34893 | Sterimol/L: 18.3704 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 633.736 | Positive charged surface: 351.677 | Negative charged surface: 282.059 | Volume: 378.375 | |||
| Hydrophobic surface: 416.798 | Hydrophilic surface: 216.938 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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