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| SMILES: | ClCCN(CCCl)c1ccc(cc1)CC(NC(=O)C)C(=O)NCC(=O)NCC(=O)[O-] |
| InChI: | InChI=1/C19H26Cl2N4O5/c1-13(26)24-16(19(30)23-11-17(27)22-12-18(28)29)10-14-2-4-15(5-3-14)25(8-6-20)9-7-21/h2-5,16H,6-12H2,1H3,(H,22,27)(H,23,30)(H,24,26)(H,28,29)/p-1/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=88.1824 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 460.338 g/mol | logS: -3.65924 | SlogP: -0.99993 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0453899 | Sterimol/B1: 2.30603 | Sterimol/B2: 3.39771 | Sterimol/B3: 4.52943 | |||
| Sterimol/B4: 10.8683 | Sterimol/L: 21.4025 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 762.163 | Positive charged surface: 411.401 | Negative charged surface: 350.762 | Volume: 413.625 | |||
| Hydrophobic surface: 389.16 | Hydrophilic surface: 373.003 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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