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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+]CCCO)C |
| InChI: | InChI=1/C30H38N2O10/c1-13-25(34)17(31)10-20(41-13)42-19-12-30(39,14(2)32-8-5-9-33)11-16-22(19)29(38)24-23(27(16)36)26(35)15-6-4-7-18(40-3)21(15)28(24)37/h4,6-7,13-14,17,19-20,25,32-34,36,38-39H,5,8-12,31H2,1-3H3/p+2/t13-,14+,17+,19+,20-,25-,30-/m0/s1 |
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Potential Energy Epot(MMFF94)=121.347 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 588.654 g/mol | logS: -3.74539 | SlogP: -0.84713 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0861103 | Sterimol/B1: 2.13271 | Sterimol/B2: 2.44958 | Sterimol/B3: 6.65568 | |||
| Sterimol/B4: 14.1849 | Sterimol/L: 19.6711 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 872.778 | Positive charged surface: 671.239 | Negative charged surface: 201.539 | Volume: 537.125 | |||
| Hydrophobic surface: 562.445 | Hydrophilic surface: 310.333 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 10 | 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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