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| SMILES: | O=C(NNC(=O)CCC(=O)Nc1ccccc1)C1CCCCC1C(=O)[O-] |
| InChI: | InChI=1/C18H23N3O5/c22-15(19-12-6-2-1-3-7-12)10-11-16(23)20-21-17(24)13-8-4-5-9-14(13)18(25)26/h1-3,6-7,13-14H,4-5,8-11H2,(H,19,22)(H,20,23)(H,21,24)(H,25,26)/p-1/t13-,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=28.6194 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 360.39 g/mol | logS: -3.15994 | SlogP: 0.109 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.044182 | Sterimol/B1: 3.51476 | Sterimol/B2: 3.66739 | Sterimol/B3: 3.99014 | |||
| Sterimol/B4: 5.48638 | Sterimol/L: 20.6137 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 640.451 | Positive charged surface: 397.049 | Negative charged surface: 243.402 | Volume: 335.75 | |||
| Hydrophobic surface: 441.267 | Hydrophilic surface: 199.184 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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