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| SMILES: | O1C(COC(=O)c2ccc(cc2)C)C(OC(=O)c2ccc(cc2)C)CC1N1N=CC(=O)NC1= O |
| InChI: | InChI=1/C24H23N3O7/c1-14-3-7-16(8-4-14)22(29)32-13-19-18(34-23(30)17-9-5-15(2)6-10-17)11-21(33-19)27-24(31)26-20(28)12-25-27/h3-10,12,18-19,21H,11,13H2,1-2H3,(H,26,28,31)/t18-,19-,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=105.911 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 465.462 g/mol | logS: -5.94769 | SlogP: 2.33844 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.10987 | Sterimol/B1: 4.39238 | Sterimol/B2: 4.50095 | Sterimol/B3: 4.89838 | |||
| Sterimol/B4: 10.2964 | Sterimol/L: 18.5843 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 780.687 | Positive charged surface: 460.255 | Negative charged surface: 320.432 | Volume: 422.5 | |||
| Hydrophobic surface: 546.71 | Hydrophilic surface: 233.977 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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Ions/Tautomers related molecules: no related molecules available.