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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+/m0/s1 |
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Potential Energy Epot(MMFF94)=106.686 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: 0.053051 | Sterimol/B1: 3.40844 | Sterimol/B2: 3.84876 | Sterimol/B3: 4.28349 | |||
| Sterimol/B4: 12.1372 | Sterimol/L: 18.9493 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 765.258 | Positive charged surface: 453.015 | Negative charged surface: 312.244 | Volume: 422.125 | |||
| Hydrophobic surface: 538.73 | Hydrophilic surface: 226.528 | |||||
| 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.