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| SMILES: | O=C(NCCCCCCNC(=O)C1CCCCC1C(=O)[O-])C1CCCCC1C(=O)[O-] |
| InChI: | InChI=1/C22H36N2O6/c25-19(15-9-3-5-11-17(15)21(27)28)23-13-7-1-2-8-14-24-20(26)16-10-4-6-12-18(16)22(29)30/h15-18H,1-14H2,(H,23,25)(H,24,26)(H,27,28)(H,29,30)/p-2/t15-,16-,17+,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=-13.0781 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.522 g/mol | logS: -3.4469 | SlogP: -0.1082 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0264134 | Sterimol/B1: 2.26485 | Sterimol/B2: 3.4626 | Sterimol/B3: 3.65564 | |||
| Sterimol/B4: 6.86724 | Sterimol/L: 22.4519 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 738.91 | Positive charged surface: 535.3 | Negative charged surface: 203.61 | Volume: 410.875 | |||
| Hydrophobic surface: 557.808 | Hydrophilic surface: 181.102 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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