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| SMILES: | O(C(=O)C1CC1C(NC(=O)C1[NH2+]CCCC1)c1ccccc1)C |
| InChI: | InChI=1/C18H24N2O3/c1-23-18(22)14-11-13(14)16(12-7-3-2-4-8-12)20-17(21)15-9-5-6-10-19-15/h2-4,7-8,13-16,19H,5-6,9-11H2,1H3,(H,20,21)/p+1/t13-,14-,15-,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=43.53 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 317.409 g/mol | logS: -2.6193 | SlogP: 0.8644 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0771246 | Sterimol/B1: 3.10985 | Sterimol/B2: 3.65879 | Sterimol/B3: 3.97039 | |||
| Sterimol/B4: 8.02108 | Sterimol/L: 17.0216 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 611.673 | Positive charged surface: 451.602 | Negative charged surface: 160.071 | Volume: 324.75 | |||
| Hydrophobic surface: 488.098 | Hydrophilic surface: 123.575 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| 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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