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| SMILES: | O=C1C=2C/3=N\C(=C/c4[nH]c(\C=C/5\N=C(\C=C/6\N\C(=C\3/C1C(OC) =O)\C(CCC(=O)[O-])C\6C)C(C)=C\5C=C)c(C=O)c4CC)\C=2C |
| InChI: | InChI=1/C35H34N4O6/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22/h7,11-14,16,20,31,37-38H,1,8-10H2,2-6H3,(H,41,42)/p-1/b23-11-,24-12-,25-13-,32-30-/t16-,20-,31+/m0/s1 |
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Potential Energy Epot(MMFF94)=91.0005 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 605.671 g/mol | logS: -6.97186 | SlogP: 3.70867 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0871486 | Sterimol/B1: 3.01572 | Sterimol/B2: 4.15602 | Sterimol/B3: 6.53341 | |||
| Sterimol/B4: 11.2581 | Sterimol/L: 18.158 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 868.234 | Positive charged surface: 520.266 | Negative charged surface: 344.157 | Volume: 570 | |||
| Hydrophobic surface: 558.424 | Hydrophilic surface: 309.81 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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