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| SMILES: | O=C([O-])CCCC1CC1\C=C/C=C\C=C\C\C=C\CCCCC |
| InChI: | InChI=1/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-19-18-20(19)16-14-17-21(22)23/h6-7,9-13,15,19-20H,2-5,8,14,16-18H2,1H3,(H,22,23)/p-1/b7-6+,10-9+,12-11-,15-13-/t19-,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=24.0728 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 315.477 g/mol | logS: -8.67745 | SlogP: 4.7379 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0339032 | Sterimol/B1: 2.82657 | Sterimol/B2: 3.99873 | Sterimol/B3: 4.22421 | |||
| Sterimol/B4: 7.94291 | Sterimol/L: 21.0056 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 721.255 | Positive charged surface: 499.805 | Negative charged surface: 221.451 | Volume: 366.25 | |||
| Hydrophobic surface: 556.966 | Hydrophilic surface: 164.289 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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