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| SMILES: | OC1C(C2C(=CC1=O)C1C3(CC(C(C3)CC1)=C)C2C(=O)[O-])(C(=O)[O-])C |
| InChI: | InChI=1/C19H22O6/c1-8-6-19-7-9(8)3-4-11(19)10-5-12(20)15(21)18(2,17(24)25)13(10)14(19)16(22)23/h5,9,11,13-15,21H,1,3-4,6-7H2,2H3,(H,22,23)(H,24,25)/p-2/t9-,11+,13-,14-,15+,18+,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=88.3585 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 344.363 g/mol | logS: -3.46496 | SlogP: -1.0289 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.20164 | Sterimol/B1: 3.80202 | Sterimol/B2: 3.96889 | Sterimol/B3: 4.77587 | |||
| Sterimol/B4: 6.56093 | Sterimol/L: 12.9922 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 496.961 | Positive charged surface: 277.883 | Negative charged surface: 219.078 | Volume: 306.875 | |||
| Hydrophobic surface: 259.962 | Hydrophilic surface: 236.999 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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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