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| SMILES: | OCC12C(C(CCC1)(C(=O)[O-])C)C(C13C2CCC(C1)C(C3)=C)C(=O)[O-] |
| InChI: | InChI=1/C20H28O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h12-15,21H,1,3-10H2,2H3,(H,22,23)(H,24,25)/p-2/t12-,13+,14-,15-,18-,19-,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=123.355 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 346.423 g/mol | logS: -3.8141 | SlogP: 0.2637 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.222855 | Sterimol/B1: 3.47923 | Sterimol/B2: 3.81447 | Sterimol/B3: 4.28123 | |||
| Sterimol/B4: 6.68923 | Sterimol/L: 13.2932 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 508.126 | Positive charged surface: 319.642 | Negative charged surface: 188.483 | Volume: 330.375 | |||
| Hydrophobic surface: 311.622 | Hydrophilic surface: 196.504 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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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