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| SMILES: | OC1=C(C(=O)\C=C\C2CCCC2CC#CC(=O)[O-])C(=O)NC1CCCNC(OC(C)(C)C )=O |
| InChI: | InChI=1/C24H32N2O7/c1-24(2,3)33-23(32)25-14-6-10-17-21(30)20(22(31)26-17)18(27)13-12-16-8-4-7-15(16)9-5-11-19(28)29/h12-13,15-17,30H,4,6-10,14H2,1-3H3,(H,25,32)(H,26,31)(H,28,29)/p-1/b13-12+/t15-,16+,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=17.4938 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 459.519 g/mol | logS: -6.10728 | SlogP: 1.28681 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0356367 | Sterimol/B1: 2.26794 | Sterimol/B2: 4.10787 | Sterimol/B3: 6.67219 | |||
| Sterimol/B4: 7.01985 | Sterimol/L: 25.0431 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 831.239 | Positive charged surface: 530.432 | Negative charged surface: 300.808 | Volume: 443.875 | |||
| Hydrophobic surface: 463.554 | Hydrophilic surface: 367.685 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | 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: 0 | Oprea's lead like rule: 0 | ||||
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