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| SMILES: | O1C(C)C(O)C([NH3+])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c( OC)ccc3)c2O)C(=O)C(C)C |
| InChI: | InChI=1/C29H33NO10/c1-11(2)28(36)29(37)9-14-20(17(10-29)40-18-8-15(30)23(31)12(3)39-18)27(35)22-21(25(14)33)24(32)13-6-5-7-16(38-4)19(13)26(22)34/h5-7,11-12,15,17-18,23,31,33,35,37H,8-10,30H2,1-4H3/p+1/t12-,15+,17+,18-,23+,29-/m0/s1 |
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Potential Energy Epot(MMFF94)=116.528 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 556.588 g/mol | logS: -4.41865 | SlogP: 1.04367 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0832873 | Sterimol/B1: 2.202 | Sterimol/B2: 4.34846 | Sterimol/B3: 6.04452 | |||
| Sterimol/B4: 11.8672 | Sterimol/L: 16.9313 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 814.669 | Positive charged surface: 599.971 | Negative charged surface: 214.699 | Volume: 499.5 | |||
| Hydrophobic surface: 510.345 | Hydrophilic surface: 304.324 | |||||
| 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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