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| SMILES: | OC1C2(C(CC=CC2CC(=O)[O-])C(=CC1=O)C)COC |
| InChI: | InChI=1/C15H20O5/c1-9-6-12(16)14(19)15(8-20-2)10(7-13(17)18)4-3-5-11(9)15/h3-4,6,10-11,14,19H,5,7-8H2,1-2H3,(H,17,18)/p-1/t10-,11-,14+,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=50.9632 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 279.312 g/mol | logS: -1.29914 | SlogP: -0.1586 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.465968 | Sterimol/B1: 2.60352 | Sterimol/B2: 4.36534 | Sterimol/B3: 4.36822 | |||
| Sterimol/B4: 7.77643 | Sterimol/L: 12.0148 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 468.541 | Positive charged surface: 288.595 | Negative charged surface: 179.946 | Volume: 264.25 | |||
| Hydrophobic surface: 293.558 | Hydrophilic surface: 174.983 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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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