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| SMILES: | O1C(C)C(O)C([NH3+])CC1OC1c2c(CC(O)(C(=O)C)C1OC)c(O)c1c(C(=O) c3c(cccc3OC)C1=O)c2O |
| InChI: | InChI=1/C28H31NO11/c1-10-21(31)14(29)8-16(39-10)40-26-18-13(9-28(36,11(2)30)27(26)38-4)23(33)19-20(25(18)35)24(34)17-12(22(19)32)6-5-7-15(17)37-3/h5-7,10,14,16,21,26-27,31,33,35-36H,8-9,29H2,1-4H3/p+1/t10-,14-,16+,21-,26-,27+,28-/m1/s1 |
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Potential Energy Epot(MMFF94)=144.705 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 558.56 g/mol | logS: -3.95598 | SlogP: 0.03247 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.221716 | Sterimol/B1: 3.77347 | Sterimol/B2: 3.77523 | Sterimol/B3: 6.54752 | |||
| Sterimol/B4: 10.3743 | Sterimol/L: 15.9023 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 758.994 | Positive charged surface: 552.017 | Negative charged surface: 206.976 | Volume: 492.375 | |||
| Hydrophobic surface: 477.743 | Hydrophilic surface: 281.251 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 11 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 7 | ||||||
| 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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