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| SMILES: | O1C(C)C(O)C([NH+]2CCC(OC)CC2)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c 3c(C1=O)c(OC)ccc3)c2O)C(=O)C |
| InChI: | InChI=1/C33H39NO11/c1-15-28(36)20(34-10-8-17(42-3)9-11-34)12-23(44-15)45-22-14-33(41,16(2)35)13-19-25(22)32(40)27-26(30(19)38)29(37)18-6-5-7-21(43-4)24(18)31(27)39/h5-7,15,17,20,22-23,28,36,38,40-41H,8-14H2,1-4H3/p+1/t15-,20-,22+,23+,28+,33+/m1/s1 |
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Potential Energy Epot(MMFF94)=122.95 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 626.679 g/mol | logS: -4.91666 | SlogP: 0.85937 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0630783 | Sterimol/B1: 2.28834 | Sterimol/B2: 4.88568 | Sterimol/B3: 6.21152 | |||
| Sterimol/B4: 12.63 | Sterimol/L: 20.3867 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 906.127 | Positive charged surface: 676.324 | Negative charged surface: 229.803 | Volume: 570.875 | |||
| Hydrophobic surface: 677.843 | Hydrophilic surface: 228.284 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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: 2 | Oprea's lead like rule: 0 | ||||
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