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| SMILES: | OC(=O)C(NC(=O)C1CCC(CC1)CNC(=O)C(N)C(C)C)Cc1ccccc1 |
| InChI: | InChI=1/C22H33N3O4/c1-14(2)19(23)21(27)24-13-16-8-10-17(11-9-16)20(26)25-18(22(28)29)12-15-6-4-3-5-7-15/h3-7,14,16-19H,8-13,23H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/t16-,17-,18-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=78.4196 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 403.523 g/mol | logS: -2.97173 | SlogP: 1.70437 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0569962 | Sterimol/B1: 2.44095 | Sterimol/B2: 4.59009 | Sterimol/B3: 4.99338 | |||
| Sterimol/B4: 6.93306 | Sterimol/L: 18.2153 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 699.995 | Positive charged surface: 478.344 | Negative charged surface: 221.651 | Volume: 404.25 | |||
| Hydrophobic surface: 465.289 | Hydrophilic surface: 234.706 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.