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| SMILES: | OC(=O)N1CCCC1C(=O)C(NC(CCc1ccccc1)C(=O)[O-])C |
| InChI: | InChI=1/C18H24N2O5/c1-12(16(21)15-8-5-11-20(15)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-1/t12-,14-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=50.3925 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 347.391 g/mol | logS: -2.58692 | SlogP: 0.42727 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.118176 | Sterimol/B1: 3.03144 | Sterimol/B2: 3.73206 | Sterimol/B3: 4.29096 | |||
| Sterimol/B4: 8.1939 | Sterimol/L: 15.4309 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 595.815 | Positive charged surface: 350.54 | Negative charged surface: 245.275 | Volume: 334.25 | |||
| Hydrophobic surface: 397.875 | Hydrophilic surface: 197.94 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | 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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