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| SMILES: | O=C(N1CCCC1C(=O)[O-])C12CC3(CC(C1)CC(C3)C2)c1ccccc1 |
| InChI: | InChI=1/C22H27NO3/c24-19(25)18-7-4-8-23(18)20(26)22-12-15-9-16(13-22)11-21(10-15,14-22)17-5-2-1-3-6-17/h1-3,5-6,15-16,18H,4,7-14H2,(H,24,25)/p-1/t15-,16+,18-,21+,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=103.199 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 352.454 g/mol | logS: -5.36582 | SlogP: 2.2655 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0919786 | Sterimol/B1: 3.66062 | Sterimol/B2: 3.67377 | Sterimol/B3: 3.8996 | |||
| Sterimol/B4: 6.85798 | Sterimol/L: 15.9801 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 570.191 | Positive charged surface: 372.231 | Negative charged surface: 197.961 | Volume: 346.625 | |||
| Hydrophobic surface: 473.103 | Hydrophilic surface: 97.088 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | 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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