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| SMILES: | O1CC(O)C(O)C(O)C1(O)CNC(Cc1cc(O)c(O)cc1)C(=O)[O-] |
| InChI: | InChI=1/C15H21NO9/c17-9-2-1-7(4-10(9)18)3-8(14(22)23)16-6-15(24)13(21)12(20)11(19)5-25-15/h1-2,4,8,11-13,16-21,24H,3,5-6H2,(H,22,23)/p-1/t8-,11+,12+,13-,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=89.9108 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 358.323 g/mol | logS: -0.25652 | SlogP: -3.85013 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.118877 | Sterimol/B1: 2.41346 | Sterimol/B2: 3.85883 | Sterimol/B3: 5.32986 | |||
| Sterimol/B4: 6.62037 | Sterimol/L: 14.7977 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 555.661 | Positive charged surface: 352.618 | Negative charged surface: 203.043 | Volume: 301 | |||
| Hydrophobic surface: 273.692 | Hydrophilic surface: 281.969 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 8 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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