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| SMILES: | O1C(C)C(O)C([NH3+])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c( OC(C)C)ccc3)c2O)C(=O)C |
| InChI: | InChI=1/C29H33NO10/c1-11(2)38-17-7-5-6-14-20(17)27(35)23-22(25(14)33)26(34)15-9-29(37,13(4)31)10-18(21(15)28(23)36)40-19-8-16(30)24(32)12(3)39-19/h5-7,11-12,16,18-19,24,32,34,36-37H,8-10,30H2,1-4H3/p+1/t12-,16-,18+,19+,24-,29+/m1/s1 |
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Potential Energy Epot(MMFF94)=120.566 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 556.588 g/mol | logS: -4.66953 | SlogP: 1.18617 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0450282 | Sterimol/B1: 3.51605 | Sterimol/B2: 4.21545 | Sterimol/B3: 5.99235 | |||
| Sterimol/B4: 7.289 | Sterimol/L: 18.3542 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 792.598 | Positive charged surface: 544.31 | Negative charged surface: 248.288 | Volume: 501.125 | |||
| Hydrophobic surface: 477.903 | Hydrophilic surface: 314.695 | |||||
| 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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