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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)/b13-12+/t15-,16+,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=49.4145 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 460.527 g/mol | logS: -5.84683 | SlogP: 2.62151 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0258772 | Sterimol/B1: 3.35461 | Sterimol/B2: 3.61869 | Sterimol/B3: 4.31848 | |||
| Sterimol/B4: 7.5078 | Sterimol/L: 25.9829 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 824.425 | Positive charged surface: 541.135 | Negative charged surface: 283.29 | Volume: 440.625 | |||
| Hydrophobic surface: 466.037 | Hydrophilic surface: 358.388 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | 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: 0 | Oprea's lead like rule: 0 | ||||
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