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| SMILES: | S(=O)(=O)(N1CCC(CC1)C(=O)NCCCCCC(=O)[O-])c1ccccc1 |
| InChI: | InChI=1/C18H26N2O5S/c21-17(22)9-5-2-6-12-19-18(23)15-10-13-20(14-11-15)26(24,25)16-7-3-1-4-8-16/h1,3-4,7-8,15H,2,5-6,9-14H2,(H,19,23)(H,21,22)/p-1 |
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Potential Energy Epot(MMFF94)=11.0811 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 381.473 g/mol | logS: -2.52339 | SlogP: 0.5138 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0770765 | Sterimol/B1: 2.49973 | Sterimol/B2: 3.74547 | Sterimol/B3: 4.3617 | |||
| Sterimol/B4: 8.14433 | Sterimol/L: 19.4612 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 637.941 | Positive charged surface: 403.821 | Negative charged surface: 234.12 | Volume: 355.5 | |||
| Hydrophobic surface: 440.121 | Hydrophilic surface: 197.82 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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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