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| SMILES: | O1CC2C3(C(C=C2C(=O)[O-])C(C)C(=C3)C)C(O)(C[O-])C1=O |
| InChI: | InChI=1/C15H17O6/c1-7-4-14-10(8(7)2)3-9(12(17)18)11(14)5-21-13(19)15(14,20)6-16/h3-4,8,10-11,20H,5-6H2,1-2H3,(H,17,18)/q-1/p-1/t8-,10+,11-,14+,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=86.2737 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 292.287 g/mol | logS: -1.57418 | SlogP: -0.7905 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.393439 | Sterimol/B1: 2.87739 | Sterimol/B2: 4.86589 | Sterimol/B3: 5.66164 | |||
| Sterimol/B4: 5.82124 | Sterimol/L: 10.3579 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 456.674 | Positive charged surface: 242.309 | Negative charged surface: 214.365 | Volume: 258.5 | |||
| Hydrophobic surface: 221.092 | Hydrophilic surface: 235.582 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 3 | 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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