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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([NH2+]CC)C |
| InChI: | InChI=1/C29H36N2O9/c1-5-31-13(3)29(37)10-15-21(18(11-29)40-19-9-16(30)24(32)12(2)39-19)28(36)23-22(26(15)34)25(33)14-7-6-8-17(38-4)20(14)27(23)35/h6-8,12-13,16,18-19,24,31-32,34,36-37H,5,9-11,30H2,1-4H3/p+2/t12-,13-,16-,18+,19+,24+,29-/m0/s1 |
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Potential Energy Epot(MMFF94)=113.547 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 558.628 g/mol | logS: -4.07337 | SlogP: -0.20963 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.10933 | Sterimol/B1: 2.19268 | Sterimol/B2: 2.67585 | Sterimol/B3: 6.81297 | |||
| Sterimol/B4: 12.443 | Sterimol/L: 17.4231 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 822.776 | Positive charged surface: 633.01 | Negative charged surface: 189.766 | Volume: 512.25 | |||
| Hydrophobic surface: 545.41 | Hydrophilic surface: 277.366 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 7 | ||||||
| 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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