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| SMILES: | O1C2C=CC13C(C2C(=O)[O-])C(=O)N(C3)C(C)c1cc2OCOc2cc1 |
| InChI: | InChI=1/C18H17NO6/c1-9(10-2-3-11-13(6-10)24-8-23-11)19-7-18-5-4-12(25-18)14(17(21)22)15(18)16(19)20/h2-6,9,12,14-15H,7-8H2,1H3,(H,21,22)/p-1/t9-,12-,14+,15-,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=90.8097 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 342.327 g/mol | logS: -2.57156 | SlogP: 0.1037 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.117789 | Sterimol/B1: 2.12281 | Sterimol/B2: 3.54054 | Sterimol/B3: 4.24676 | |||
| Sterimol/B4: 7.18325 | Sterimol/L: 15.6632 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 527.73 | Positive charged surface: 314.597 | Negative charged surface: 213.133 | Volume: 298.125 | |||
| Hydrophobic surface: 309.336 | Hydrophilic surface: 218.394 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 4 | 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: 0 | Oprea's lead like rule: 1 | ||||
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