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| SMILES: | OC(C)C=1C=2N=C(C=c3[nH]c(=CC4=NC(=Cc5[nH]c(C=2)c(C)c5CCC(=O) [O-])C(CCC(=O)[O-])=C4C)c(C)c3C(O)C)C=1C |
| InChI: | InChI=1/C34H38N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,36-37,39-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)/p-2/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-/t19-,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=59.4897 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 596.684 g/mol | logS: -5.32083 | SlogP: 1.20061 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0451162 | Sterimol/B1: 2.80896 | Sterimol/B2: 3.66018 | Sterimol/B3: 4.50439 | |||
| Sterimol/B4: 11.724 | Sterimol/L: 18.3995 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 877.775 | Positive charged surface: 498.694 | Negative charged surface: 379.082 | Volume: 569.75 | |||
| Hydrophobic surface: 546.205 | Hydrophilic surface: 331.57 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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