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| SMILES: | O1C(CC([NH3+])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)cc c3)c2O)C(=O)CO)C |
| InChI: | InChI=1/C27H29NO10/c1-11-6-12(28)7-18(37-11)38-16-9-27(35,17(30)10-29)8-14-20(16)26(34)22-21(24(14)32)23(31)13-4-3-5-15(36-2)19(13)25(22)33/h3-5,11-12,16,18,29,32,34-35H,6-10,28H2,1-2H3/p+1/t11-,12+,16-,18-,27-/m0/s1 |
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Potential Energy Epot(MMFF94)=91.9315 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 528.534 g/mol | logS: -4.20952 | SlogP: 0.40917 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0430018 | Sterimol/B1: 2.32427 | Sterimol/B2: 4.67907 | Sterimol/B3: 5.50175 | |||
| Sterimol/B4: 7.7694 | Sterimol/L: 18.2185 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 753.661 | Positive charged surface: 550.74 | Negative charged surface: 202.921 | Volume: 462.875 | |||
| Hydrophobic surface: 460.193 | Hydrophilic surface: 293.468 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 10 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| 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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