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| SMILES: | O1C(C2CCC3(CC=C(CCC23OC(=O)C)C(=O)[O-])C1=O)(\C=C\C=C(\C(=O) [O-])/C)C |
| InChI: | InChI=1/C22H26O8/c1-13(17(24)25)5-4-9-20(3)16-8-11-21(19(28)30-20)10-6-15(18(26)27)7-12-22(16,21)29-14(2)23/h4-6,9,16H,7-8,10-12H2,1-3H3,(H,24,25)(H,26,27)/p-2/b9-4+,13-5-/t16-,20+,21+,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=74.8189 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.426 g/mol | logS: -3.32107 | SlogP: 0.1128 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.154767 | Sterimol/B1: 3.96109 | Sterimol/B2: 4.84341 | Sterimol/B3: 5.32872 | |||
| Sterimol/B4: 5.74474 | Sterimol/L: 16.6053 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 637.996 | Positive charged surface: 332.677 | Negative charged surface: 305.319 | Volume: 381 | |||
| Hydrophobic surface: 381.921 | Hydrophilic surface: 256.075 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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