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| SMILES: | O=C1C2C(C3CC\C(=C\C(=O)[O-])\C3(C1)C)CCC1=CC(=O)CCC12C |
| InChI: | InChI=1/C21H26O4/c1-20-8-7-14(22)9-12(20)3-5-15-16-6-4-13(10-18(24)25)21(16,2)11-17(23)19(15)20/h9-10,15-16,19H,3-8,11H2,1-2H3,(H,24,25)/p-1/b13-10-/t15-,16+,19+,20+,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=82.1066 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 341.427 g/mol | logS: -4.28849 | SlogP: 2.3736 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.165115 | Sterimol/B1: 2.47188 | Sterimol/B2: 2.97649 | Sterimol/B3: 5.21238 | |||
| Sterimol/B4: 5.91997 | Sterimol/L: 15.1065 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 531.988 | Positive charged surface: 325.709 | Negative charged surface: 206.279 | Volume: 333 | |||
| Hydrophobic surface: 342.187 | Hydrophilic surface: 189.801 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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