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| SMILES: | O1CC2=C(C=C3N(Cc4c3nc3c(c4)cccc3)C2=O)C(OC(=O)C(N)CCC(=O)[O- ])(CC)C1=O |
| InChI: | InChI=1/C25H23N3O7/c1-2-25(35-23(32)17(26)7-8-20(29)30)16-10-19-21-14(9-13-5-3-4-6-18(13)27-21)11-28(19)22(31)15(16)12-34-24(25)33/h3-6,9-10,17H,2,7-8,11-12,26H2,1H3,(H,29,30)/p-1/t17-,25+/m1/s1 |
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Potential Energy Epot(MMFF94)=95.5797 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 476.465 g/mol | logS: -5.05959 | SlogP: 0.6007 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.1263 | Sterimol/B1: 2.57665 | Sterimol/B2: 5.39278 | Sterimol/B3: 7.60968 | |||
| Sterimol/B4: 7.92844 | Sterimol/L: 17.2035 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 713.092 | Positive charged surface: 423.333 | Negative charged surface: 285.241 | Volume: 424.625 | |||
| Hydrophobic surface: 415.346 | Hydrophilic surface: 297.746 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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