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| SMILES: | O1C(C)C(O)C(NC(=O)C[NH3+])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c( C1=O)c(OC)ccc3)c2O)C(=O)C |
| InChI: | InChI=1/C29H32N2O11/c1-11-24(34)15(31-18(33)10-30)7-19(41-11)42-17-9-29(39,12(2)32)8-14-21(17)28(38)23-22(26(14)36)25(35)13-5-4-6-16(40-3)20(13)27(23)37/h4-6,11,15,17,19,24,34,36,38-39H,7-10,30H2,1-3H3,(H,31,33)/p+1/t11-,15-,17-,19+,24+,29+/m1/s1 |
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Potential Energy Epot(MMFF94)=124.12 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 585.586 g/mol | logS: -4.18768 | SlogP: -0.47623 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.146305 | Sterimol/B1: 2.26157 | Sterimol/B2: 7.76526 | Sterimol/B3: 8.59952 | |||
| Sterimol/B4: 8.60226 | Sterimol/L: 18.5529 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 854.192 | Positive charged surface: 616.596 | Negative charged surface: 237.595 | Volume: 514.25 | |||
| Hydrophobic surface: 533.105 | Hydrophilic surface: 321.087 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | 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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