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| SMILES: | O(CCC(O)=O)C1CC(N(C1)C(=O)C1N(CCC1)C(OCc1ccccc1)=O)C(=O)NCC( =O)N |
| InChI: | InChI=1/C23H30N4O8/c24-19(28)12-25-21(31)18-11-16(34-10-8-20(29)30)13-27(18)22(32)17-7-4-9-26(17)23(33)35-14-15-5-2-1-3-6-15/h1-3,5-6,16-18H,4,7-14H2,(H2,24,28)(H,25,31)(H,29,30)/t16-,17+,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=89.9277 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 490.513 g/mol | logS: -2.94294 | SlogP: 0.1163 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0651163 | Sterimol/B1: 3.3885 | Sterimol/B2: 4.51504 | Sterimol/B3: 5.05655 | |||
| Sterimol/B4: 10.2527 | Sterimol/L: 21.468 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 828.6 | Positive charged surface: 572.979 | Negative charged surface: 255.622 | Volume: 446 | |||
| Hydrophobic surface: 539.099 | Hydrophilic surface: 289.501 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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Ions/Tautomers related molecules
