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| SMILES: | O(CCCCCC)c1ccccc1C(=O)NCCOC12CC3CC(C1)CC(C2)C3 |
| InChI: | InChI=1/C25H37NO3/c1-2-3-4-7-11-28-23-9-6-5-8-22(23)24(27)26-10-12-29-25-16-19-13-20(17-25)15-21(14-19)18-25/h5-6,8-9,19-21H,2-4,7,10-18H2,1H3,(H,26,27)/t19-,20+,21-,25- |
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Potential Energy Epot(MMFF94)=89.0974 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 399.575 g/mol | logS: -6.62515 | SlogP: 5.3609 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0283161 | Sterimol/B1: 2.13785 | Sterimol/B2: 3.79091 | Sterimol/B3: 3.83327 | |||
| Sterimol/B4: 9.02268 | Sterimol/L: 22.6298 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 740.733 | Positive charged surface: 570.429 | Negative charged surface: 170.304 | Volume: 419.25 | |||
| Hydrophobic surface: 679.891 | Hydrophilic surface: 60.842 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.