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| SMILES: | O=C(NC1CC(CC(C1)C)(C)C)C1CC=CCC1C(=O)[O-] |
| InChI: | InChI=1/C17H27NO3/c1-11-8-12(10-17(2,3)9-11)18-15(19)13-6-4-5-7-14(13)16(20)21/h4-5,11-14H,6-10H2,1-3H3,(H,18,19)(H,20,21)/p-1/t11-,12-,13-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=12.7033 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 292.399 g/mol | logS: -2.96766 | SlogP: 1.6497 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.185281 | Sterimol/B1: 2.36765 | Sterimol/B2: 3.80337 | Sterimol/B3: 4.62083 | |||
| Sterimol/B4: 7.24343 | Sterimol/L: 13.6487 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 512.476 | Positive charged surface: 355.324 | Negative charged surface: 157.153 | Volume: 301.625 | |||
| Hydrophobic surface: 361.359 | Hydrophilic surface: 151.117 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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