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| SMILES: | O=C1C(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/h12-13,15-17,20H,4,6-10,14H2,1-3H3,(H,25,32)(H,26,31)(H,28,29)/p-1/b13-12+/t15-,16+,17+,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=10.8278 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 459.519 g/mol | logS: -6.00562 | SlogP: 0.660008 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0474218 | Sterimol/B1: 3.59702 | Sterimol/B2: 4.12851 | Sterimol/B3: 4.40698 | |||
| Sterimol/B4: 7.52578 | Sterimol/L: 23.9724 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 832.076 | Positive charged surface: 523.469 | Negative charged surface: 308.607 | Volume: 440.125 | |||
| Hydrophobic surface: 469.062 | Hydrophilic surface: 363.014 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: 0 | Oprea's lead like rule: 0 | ||||
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