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| SMILES: | O1C(C)C(O)C([NH3+])CC1OC1c2c(CC(O)(C(=O)C)C1C)c(O)c1c(C(=O)c 3c(cccc3)C1=O)c2O |
| InChI: | InChI=1/C27H29NO9/c1-10-26(37-17-8-16(28)21(30)11(2)36-17)18-15(9-27(10,35)12(3)29)24(33)19-20(25(18)34)23(32)14-7-5-4-6-13(14)22(19)31/h4-7,10-11,16-17,21,26,30,33-35H,8-9,28H2,1-3H3/p+1/t10-,11+,16+,17-,21-,26+,27-/m1/s1 |
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Potential Energy Epot(MMFF94)=136.657 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 512.535 g/mol | logS: -4.1665 | SlogP: 0.64497 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.128769 | Sterimol/B1: 2.13443 | Sterimol/B2: 5.13045 | Sterimol/B3: 7.20366 | |||
| Sterimol/B4: 7.26631 | Sterimol/L: 18.1249 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 726.489 | Positive charged surface: 464.286 | Negative charged surface: 262.204 | Volume: 458.375 | |||
| Hydrophobic surface: 428.265 | Hydrophilic surface: 298.224 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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