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| SMILES: | O1C23C(C(C)(C(O)C(O)C2)C1=O)C(C12CC(C(C1)CCC23)=C)C(=O)[O-] |
| InChI: | InChI=1/C19H24O6/c1-8-5-18-6-9(8)3-4-11(18)19-7-10(20)14(21)17(2,16(24)25-19)13(19)12(18)15(22)23/h9-14,20-21H,1,3-7H2,2H3,(H,22,23)/p-1/t9-,10+,11-,12-,13-,14+,17+,18+,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=95.7591 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 347.387 g/mol | logS: -2.93095 | SlogP: -0.2277 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.207354 | Sterimol/B1: 3.38182 | Sterimol/B2: 3.85558 | Sterimol/B3: 5.22991 | |||
| Sterimol/B4: 6.66943 | Sterimol/L: 12.9432 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 499.43 | Positive charged surface: 310.091 | Negative charged surface: 189.339 | Volume: 309.875 | |||
| Hydrophobic surface: 278.665 | Hydrophilic surface: 220.765 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| 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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