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| SMILES: | Oc1cc(ccc1O)\C=C\C(OC(C(CC(=O)[O-])C(=O)[O-])C(=O)[O-])=O |
| InChI: | InChI=1/C15H14O10/c16-9-3-1-7(5-10(9)17)2-4-12(20)25-13(15(23)24)8(14(21)22)6-11(18)19/h1-5,8,13,16-17H,6H2,(H,18,19)(H,21,22)(H,23,24)/p-3/b4-2+/t8-,13+/m1/s1 |
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Potential Energy Epot(MMFF94)=89.1742 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 351.243 g/mol | logS: -1.9558 | SlogP: -3.7212 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0664494 | Sterimol/B1: 3.7001 | Sterimol/B2: 4.22015 | Sterimol/B3: 4.22366 | |||
| Sterimol/B4: 5.59021 | Sterimol/L: 15.914 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 560.39 | Positive charged surface: 229.102 | Negative charged surface: 331.287 | Volume: 282 | |||
| Hydrophobic surface: 207.391 | Hydrophilic surface: 352.999 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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