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| SMILES: | O(CCC(=O)[O-])C1CC(N(C1)C(=O)C1N(CCC1)C(OCc1ccccc1)=O)C(=O)N CC(=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)/p-1/t16-,17-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=62.7871 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 489.505 g/mol | logS: -3.20339 | SlogP: -1.2184 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0858591 | Sterimol/B1: 3.3615 | Sterimol/B2: 5.62008 | Sterimol/B3: 7.76098 | |||
| Sterimol/B4: 9.01419 | Sterimol/L: 19.8314 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 821.498 | Positive charged surface: 531.352 | Negative charged surface: 290.147 | Volume: 448.25 | |||
| Hydrophobic surface: 515.737 | Hydrophilic surface: 305.761 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 2 | 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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