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| SMILES: | O1C/2=CC(=O)C1(CC1OC(O)(C(C)C)C3(C1C(OC3=O)\C=C\2/C)C)C |
| InChI: | InChI=1/C19H24O6/c1-9(2)19(22)18(5)15-12(23-16(18)21)6-10(3)11-7-14(20)17(4,24-11)8-13(15)25-19/h6-7,9,12-13,15,22H,8H2,1-5H3/b10-6-/t12-,13+,15+,17+,18-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=156.344 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 348.395 g/mol | logS: -3.33079 | SlogP: 1.8696 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.220246 | Sterimol/B1: 2.27052 | Sterimol/B2: 4.01352 | Sterimol/B3: 4.09225 | |||
| Sterimol/B4: 8.11634 | Sterimol/L: 12.8267 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 512.967 | Positive charged surface: 315.203 | Negative charged surface: 197.764 | Volume: 316.25 | |||
| Hydrophobic surface: 318.984 | Hydrophilic surface: 193.983 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | 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.