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| SMILES: | OC12C(CC3C(C1=O)C(=O)c1c(cccc1O)C3(O)C)C([NH+](C)C)C(O)=C(C( =O)NCN(CCO)C)C2=O |
| InChI: | InChI=1/C26H33N3O9/c1-25(37)12-6-5-7-15(31)16(12)20(32)17-13(25)10-14-19(28(2)3)21(33)18(23(35)26(14,38)22(17)34)24(36)27-11-29(4)8-9-30/h5-7,13-14,17,19,30-31,33,37-38H,8-11H2,1-4H3,(H,27,36)/p+1/t13-,14-,17+,19-,25+,26-/m0/s1 |
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Potential Energy Epot(MMFF94)=53.9363 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 532.57 g/mol | logS: -2.08007 | SlogP: -2.4343 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.192117 | Sterimol/B1: 2.99896 | Sterimol/B2: 3.78637 | Sterimol/B3: 5.27007 | |||
| Sterimol/B4: 10.7788 | Sterimol/L: 14.9207 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 692.543 | Positive charged surface: 507.995 | Negative charged surface: 184.548 | Volume: 475.875 | |||
| Hydrophobic surface: 425.331 | Hydrophilic surface: 267.212 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 10 | 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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