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| SMILES: | O=C([O-])C1N(C2CCC1CC2)C(=O)C(NC(CCc1ccccc1)C(=O)[O-])C |
| InChI: | InChI=1/C21H28N2O5/c1-13(22-17(20(25)26)12-7-14-5-3-2-4-6-14)19(24)23-16-10-8-15(9-11-16)18(23)21(27)28/h2-6,13,15-18,22H,7-12H2,1H3,(H,25,26)(H,27,28)/p-2/t13-,15-,16+,17-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=116.992 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.448 g/mol | logS: -3.47608 | SlogP: -0.76473 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.124432 | Sterimol/B1: 3.04815 | Sterimol/B2: 3.19284 | Sterimol/B3: 6.47587 | |||
| Sterimol/B4: 7.49512 | Sterimol/L: 17.1992 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 634.962 | Positive charged surface: 367.218 | Negative charged surface: 267.744 | Volume: 369.875 | |||
| Hydrophobic surface: 455.707 | Hydrophilic surface: 179.255 | |||||
| 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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