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| SMILES: | ClCCN(CCCl)c1ccc(cc1)CC(NC(=O)C)C(=O)NC(CC(C)C)C(=O)[O-] |
| InChI: | InChI=1/C21H31Cl2N3O4/c1-14(2)12-19(21(29)30)25-20(28)18(24-15(3)27)13-16-4-6-17(7-5-16)26(10-8-22)11-9-23/h4-7,14,18-19H,8-13H2,1-3H3,(H,24,27)(H,25,28)(H,29,30)/p-1/t18-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=90.3724 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 459.394 g/mol | logS: -5.04609 | SlogP: 1.29857 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.104836 | Sterimol/B1: 4.11785 | Sterimol/B2: 5.44669 | Sterimol/B3: 5.86081 | |||
| Sterimol/B4: 6.8616 | Sterimol/L: 19.2374 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 766.717 | Positive charged surface: 425.314 | Negative charged surface: 341.404 | Volume: 435.5 | |||
| Hydrophobic surface: 443.113 | Hydrophilic surface: 323.604 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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: 0 | ||||
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