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| SMILES: | OC(=O)C(NC(=O)CNC(=O)CNC(=O)C(N)Cc1ccccc1)Cc1ccccc1 |
| InChI: | InChI=1/C22H26N4O5/c23-17(11-15-7-3-1-4-8-15)21(29)25-13-19(27)24-14-20(28)26-18(22(30)31)12-16-9-5-2-6-10-16/h1-10,17-18H,11-14,23H2,(H,24,27)(H,25,29)(H,26,28)(H,30,31)/t17-,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=110.022 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 426.473 g/mol | logS: -3.45419 | SlogP: -0.39916 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0402042 | Sterimol/B1: 3.08487 | Sterimol/B2: 4.33015 | Sterimol/B3: 5.26442 | |||
| Sterimol/B4: 7.02299 | Sterimol/L: 20.9119 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 748.958 | Positive charged surface: 454.605 | Negative charged surface: 294.353 | Volume: 403 | |||
| Hydrophobic surface: 490.808 | Hydrophilic surface: 258.15 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.