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| SMILES: | O(CC(=O)NC1CCCC(C)C1C)C(=O)\C=C\c1ccccc1 |
| InChI: | InChI=1/C19H25NO3/c1-14-7-6-10-17(15(14)2)20-18(21)13-23-19(22)12-11-16-8-4-3-5-9-16/h3-5,8-9,11-12,14-15,17H,6-7,10,13H2,1-2H3,(H,20,21)/b12-11+/t14-,15+,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=64.0217 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 315.413 g/mol | logS: -4.63313 | SlogP: 3.1839 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0450641 | Sterimol/B1: 2.27764 | Sterimol/B2: 3.70768 | Sterimol/B3: 4.49661 | |||
| Sterimol/B4: 5.50075 | Sterimol/L: 19.8629 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 605.736 | Positive charged surface: 380.563 | Negative charged surface: 225.174 | Volume: 327 | |||
| Hydrophobic surface: 492.525 | Hydrophilic surface: 113.211 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.