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| SMILES: | O1C(C)C(O)C([NH2+]C2CCCCC2)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c (C1=O)c(OC)ccc3)c2O)C(=O)C |
| InChI: | InChI=1/C33H39NO10/c1-15-28(36)20(34-17-8-5-4-6-9-17)12-23(43-15)44-22-14-33(41,16(2)35)13-19-25(22)32(40)27-26(30(19)38)29(37)18-10-7-11-21(42-3)24(18)31(27)39/h7,10-11,15,17,20,22-23,28,34,36,38,40-41H,4-6,8-9,12-14H2,1-3H3/p+1/t15-,20-,22-,23+,28-,33+/m1/s1 |
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Potential Energy Epot(MMFF94)=120.458 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 610.68 g/mol | logS: -5.56183 | SlogP: 2.06177 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.122957 | Sterimol/B1: 2.2587 | Sterimol/B2: 8.13895 | Sterimol/B3: 8.48053 | |||
| Sterimol/B4: 8.95623 | Sterimol/L: 20.6333 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 902.75 | Positive charged surface: 661.856 | Negative charged surface: 240.894 | Volume: 560 | |||
| Hydrophobic surface: 675.197 | Hydrophilic surface: 227.553 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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: 2 | Oprea's lead like rule: 0 | ||||
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