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| SMILES: | OC1C(NC(=O)C(NC)CC(C)C)C=C(CC1O)C(=O)NC(C(C)C)C(=O)[O-] |
| InChI: | InChI=1/C19H33N3O6/c1-9(2)6-13(20-5)18(26)21-12-7-11(8-14(23)16(12)24)17(25)22-15(10(3)4)19(27)28/h7,9-10,12-16,20,23-24H,6,8H2,1-5H3,(H,21,26)(H,22,25)(H,27,28)/p-1/t12-,13-,14-,15-,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=65.9902 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.48 g/mol | logS: -2.39017 | SlogP: -1.9521 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.101795 | Sterimol/B1: 2.32962 | Sterimol/B2: 4.46191 | Sterimol/B3: 5.59588 | |||
| Sterimol/B4: 6.9303 | Sterimol/L: 18.5513 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 689.445 | Positive charged surface: 457.691 | Negative charged surface: 231.754 | Volume: 389.375 | |||
| Hydrophobic surface: 385.986 | Hydrophilic surface: 303.459 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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