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| SMILES: | O1C2C3C(C)(C(=O)CCC3(C)C(O)(CCc3ccoc3)C(C2)C)C1=O |
| InChI: | InChI=1/C20H26O5/c1-12-10-14-16-18(2,7-5-15(21)19(16,3)17(22)25-14)20(12,23)8-4-13-6-9-24-11-13/h6,9,11-12,14,16,23H,4-5,7-8,10H2,1-3H3/t12-,14+,16+,18-,19+,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=152.458 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 346.423 g/mol | logS: -3.20551 | SlogP: 2.90017 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.245014 | Sterimol/B1: 2.40279 | Sterimol/B2: 3.1955 | Sterimol/B3: 5.63004 | |||
| Sterimol/B4: 8.01599 | Sterimol/L: 14.2536 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 530.945 | Positive charged surface: 293.465 | Negative charged surface: 237.48 | Volume: 326.25 | |||
| Hydrophobic surface: 361.598 | Hydrophilic surface: 169.347 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.