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| SMILES: | O=C(NC1CCCCC1)c1ccccc1NC(=O)CCC(=O)[O-] |
| InChI: | InChI=1/C17H22N2O4/c20-15(10-11-16(21)22)19-14-9-5-4-8-13(14)17(23)18-12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,18,23)(H,19,20)(H,21,22)/p-1 |
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Potential Energy Epot(MMFF94)=26.4993 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 317.365 g/mol | logS: -3.22437 | SlogP: 1.2177 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0382038 | Sterimol/B1: 2.49093 | Sterimol/B2: 3.16621 | Sterimol/B3: 3.25273 | |||
| Sterimol/B4: 10.317 | Sterimol/L: 15.9897 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 587.247 | Positive charged surface: 378.262 | Negative charged surface: 208.985 | Volume: 306 | |||
| Hydrophobic surface: 428.877 | Hydrophilic surface: 158.37 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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