Type: Neutral
Formula: C17H20O6
SMILES: |
O1C2C(CCC(COC(=O)C)C3(O)C=CC(=O)C23C)C(=C)C1=O |
InChI: |
InChI=1/C17H20O6/c1-9-12-5-4-11(8-22-10(2)18)17(21)7-6-13(19)16(17,3)14(12)23-15(9)20/h6-7,11-12,14,21H,1,4-5,8H2,2-3H3/t11-,12+,14-,16+,17-/m1/s1 |
MOE's Descriptors
Physical Properties | | | |
Molecular Weight: 320.341 g/mol | logS: -2.19581 | SlogP: 0.9336 | Reactive groups: 1 |
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Topological Properties | | | |
Globularity: 0.214565 | Sterimol/B1: 3.31745 | Sterimol/B2: 4.35303 | Sterimol/B3: 4.38103 |
Sterimol/B4: 6.84852 | Sterimol/L: 13.866 | | | |
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Surface and Volume Properties | | | |
Accessible surface: 507.782 | Positive charged surface: 290.598 | Negative charged surface: 217.184 | Volume: 289.375 |
Hydrophobic surface: 291.298 | Hydrophilic surface: 216.484 | | |
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Pharmacophoric Properties | | | |
Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 |
Chiral centers: 5 | | | |
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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. | | | |