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| SMILES: | O=C([O-])C1C2C1CC\C=C/CCC1C(CC2)C1C(=O)[O-] |
| InChI: | InChI=1/C16H22O4/c17-15(18)13-9-5-3-1-2-4-6-10-12(8-7-11(9)13)14(10)16(19)20/h1-2,9-14H,3-8H2,(H,17,18)(H,19,20)/p-2/b2-1+/t9-,10+,11+,12-,13-,14+ |
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Potential Energy Epot(MMFF94)=62.6737 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 276.332 g/mol | logS: -3.32536 | SlogP: 0.121 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.186053 | Sterimol/B1: 2.23893 | Sterimol/B2: 2.81429 | Sterimol/B3: 4.24783 | |||
| Sterimol/B4: 7.08534 | Sterimol/L: 12.9207 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 465.097 | Positive charged surface: 284.883 | Negative charged surface: 180.213 | Volume: 272.5 | |||
| Hydrophobic surface: 289.322 | Hydrophilic surface: 175.775 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | Acid groups: 4 | 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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