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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)NCNC1CC(N(O)C(C1)(C)C)(C)C)C2=O |
| InChI: | InChI=1/C32H44N4O9/c1-29(2)12-15(13-30(3,4)36(29)45)33-14-34-28(42)22-25(39)23(35(6)7)18-11-17-21(26(40)32(18,44)27(22)41)24(38)20-16(31(17,5)43)9-8-10-19(20)37/h8-10,15,17-18,21,23,33,37,39,43-45H,11-14H2,1-7H3,(H,34,42)/p+1/t17-,18-,21-,23-,31+,32-/m1/s1 |
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Potential Energy Epot(MMFF94)=65.4525 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 629.731 g/mol | logS: -3.58321 | SlogP: -0.358 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.110881 | Sterimol/B1: 2.92646 | Sterimol/B2: 3.95206 | Sterimol/B3: 5.70913 | |||
| Sterimol/B4: 9.16175 | Sterimol/L: 21.6361 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 830.63 | Positive charged surface: 576.173 | Negative charged surface: 254.457 | Volume: 583.375 | |||
| Hydrophobic surface: 482.97 | Hydrophilic surface: 347.66 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 11 | 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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