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| SMILES: | O1C2CCC1C(C(=O)[O-])C2C(=O)NC1CC(CC(C1)C)(C)C |
| InChI: | InChI=1/C17H27NO4/c1-9-6-10(8-17(2,3)7-9)18-15(19)13-11-4-5-12(22-11)14(13)16(20)21/h9-14H,4-8H2,1-3H3,(H,18,19)(H,20,21)/p-1/t9-,10+,11+,12-,13+,14+/m1/s1 |
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Potential Energy Epot(MMFF94)=41.1303 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 308.398 g/mol | logS: -3.39302 | SlogP: 0.8609 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.104565 | Sterimol/B1: 2.1192 | Sterimol/B2: 3.29839 | Sterimol/B3: 4.23505 | |||
| Sterimol/B4: 7.57903 | Sterimol/L: 14.5056 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 548.391 | Positive charged surface: 371.613 | Negative charged surface: 176.778 | Volume: 306.375 | |||
| Hydrophobic surface: 361.916 | Hydrophilic surface: 186.475 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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