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| SMILES: | Oc1c(N)c(ccc1C)C(=O)NC(C(O)C)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O) [O-] |
| InChI: | InChI=1/C22H32N4O7/c1-10(2)16(21(31)26-9-5-6-14(26)22(32)33)24-20(30)17(12(4)27)25-19(29)13-8-7-11(3)18(28)15(13)23/h7-8,10,12,14,16-17,27-28H,5-6,9,23H2,1-4H3,(H,24,30)(H,25,29)(H,32,33)/p-1/t12-,14+,16-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=114.793 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 463.511 g/mol | logS: -2.95365 | SlogP: -1.35628 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.105428 | Sterimol/B1: 2.49958 | Sterimol/B2: 3.28108 | Sterimol/B3: 6.97158 | |||
| Sterimol/B4: 8.09362 | Sterimol/L: 19.3884 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 739.294 | Positive charged surface: 477.537 | Negative charged surface: 261.757 | Volume: 433.375 | |||
| Hydrophobic surface: 451.709 | Hydrophilic surface: 287.585 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | 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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