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| SMILES: | O(C)C1=CC(=O)C2CC=CC(CC(=O)[O-])C2(COC)C1O |
| InChI: | InChI=1/C15H20O6/c1-20-8-15-9(6-13(17)18)4-3-5-10(15)11(16)7-12(21-2)14(15)19/h3-4,7,9-10,14,19H,5-6,8H2,1-2H3,(H,17,18)/p-1/t9-,10-,14+,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=53.0837 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 295.311 g/mol | logS: -0.7417 | SlogP: -0.5746 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.415375 | Sterimol/B1: 1.99565 | Sterimol/B2: 3.09573 | Sterimol/B3: 6.15702 | |||
| Sterimol/B4: 8.3463 | Sterimol/L: 12.4005 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 493.615 | Positive charged surface: 344.713 | Negative charged surface: 148.902 | Volume: 273.5 | |||
| Hydrophobic surface: 317.092 | Hydrophilic surface: 176.523 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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