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| SMILES: | OC12C(CC3C(=C1O)C(=O)c1c(cccc1O)C3(O)C)C([NH+](C)C)C(=O)C(C( =O)NCN1CCCC1)C2=O |
| InChI: | InChI=1/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,19-20,31,34,37-38H,4-5,9-12H2,1-3H3,(H,28,36)/p+1/t14-,15-,19-,20-,26+,27-/m0/s1 |
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Potential Energy Epot(MMFF94)=48.8873 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 528.582 g/mol | logS: -2.51514 | SlogP: -1.2626 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.106918 | Sterimol/B1: 2.30867 | Sterimol/B2: 5.54462 | Sterimol/B3: 5.9963 | |||
| Sterimol/B4: 6.59022 | Sterimol/L: 20.4917 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 759.902 | Positive charged surface: 548.261 | Negative charged surface: 211.641 | Volume: 477.375 | |||
| Hydrophobic surface: 499.554 | Hydrophilic surface: 260.348 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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