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| SMILES: | O1C23C(C(C)(C(OC(=O)C)C=C2)C1=O)C(C12CC(=C)C(O)(C1)CCC23)C(= O)[O-] |
| InChI: | InChI=1/C21H24O7/c1-10-8-19-9-20(10,26)6-4-12(19)21-7-5-13(27-11(2)22)18(3,17(25)28-21)15(21)14(19)16(23)24/h5,7,12-15,26H,1,4,6,8-9H2,2-3H3,(H,23,24)/p-1/t12-,13+,14-,15-,18-,19+,20+,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=84.0088 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 387.408 g/mol | logS: -2.52934 | SlogP: 0.2632 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.152562 | Sterimol/B1: 2.50189 | Sterimol/B2: 4.66862 | Sterimol/B3: 5.07914 | |||
| Sterimol/B4: 6.1843 | Sterimol/L: 16.0211 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 563.657 | Positive charged surface: 315.328 | Negative charged surface: 248.329 | Volume: 345.375 | |||
| Hydrophobic surface: 319.68 | Hydrophilic surface: 243.977 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| 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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