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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)=77.6398 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: 0.151134 | Sterimol/B1: 2.09943 | Sterimol/B2: 4.64678 | Sterimol/B3: 4.66965 | |||
| Sterimol/B4: 5.77659 | Sterimol/L: 14.8849 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 536.765 | Positive charged surface: 328.353 | Negative charged surface: 208.412 | Volume: 332.875 | |||
| Hydrophobic surface: 347.07 | Hydrophilic surface: 189.695 | |||||
| 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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