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| SMILES: | OC12CC3(CC1=C)C(C14C(C(C)(C(O)C=C1)C(=O)C4)C3C(=O)[O-])CC2 |
| InChI: | InChI=1/C20H24O5/c1-10-7-19-9-20(10,25)6-3-11(19)18-5-4-12(21)17(2,13(22)8-18)15(18)14(19)16(23)24/h4-5,11-12,14-15,21,25H,1,3,6-9H2,2H3,(H,23,24)/p-1/t11-,12+,14-,15-,17+,18-,19-,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=96.427 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 343.399 g/mol | logS: -1.66086 | SlogP: 0.356 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.219996 | Sterimol/B1: 3.69716 | Sterimol/B2: 3.7486 | Sterimol/B3: 4.44039 | |||
| Sterimol/B4: 6.33428 | Sterimol/L: 12.9093 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 503.024 | Positive charged surface: 296.377 | Negative charged surface: 206.647 | Volume: 318.5 | |||
| Hydrophobic surface: 277.032 | Hydrophilic surface: 225.992 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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