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| SMILES: | O=C([O-])C1N(CCC1)C(=O)C(NC(CCc1ccccc1)C(=O)[O-])C |
| InChI: | InChI=1/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/p-2/t12-,14+,15+/m1/s1 |
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Potential Energy Epot(MMFF94)=109.231 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 346.383 g/mol | logS: -2.84737 | SlogP: -1.54333 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0603321 | Sterimol/B1: 2.24123 | Sterimol/B2: 3.53715 | Sterimol/B3: 6.09954 | |||
| Sterimol/B4: 7.05997 | Sterimol/L: 17.7498 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 613.568 | Positive charged surface: 338.874 | Negative charged surface: 274.695 | Volume: 330.375 | |||
| Hydrophobic surface: 411.174 | Hydrophilic surface: 202.394 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 4 | 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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