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| SMILES: | O=C1NC(C(C)C)C(=O)N2C(CCC2)C(=O)NC(CCCCCC(=O)[O-])C(=O)NC1Cc 1ccccc1 |
| InChI: | InChI=1/C27H38N4O6/c1-17(2)23-27(37)31-15-9-13-21(31)26(36)28-19(12-7-4-8-14-22(32)33)24(34)29-20(25(35)30-23)16-18-10-5-3-6-11-18/h3,5-6,10-11,17,19-21,23H,4,7-9,12-16H2,1-2H3,(H,28,36)(H,29,34)(H,30,35)(H,32,33)/p-1/t19-,20-,21+,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=142.767 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 513.615 g/mol | logS: -4.69491 | SlogP: 0.04447 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.171858 | Sterimol/B1: 2.40619 | Sterimol/B2: 3.65256 | Sterimol/B3: 7.04945 | |||
| Sterimol/B4: 11.7874 | Sterimol/L: 17.1798 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 773.376 | Positive charged surface: 494.48 | Negative charged surface: 278.896 | Volume: 496 | |||
| Hydrophobic surface: 525.464 | Hydrophilic surface: 247.912 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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