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| SMILES: | OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)C=C3)C)CCC(=O)[O-] |
| InChI: | InChI=1/C22H30O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25)/p-1/t16-,17+,18-,20+,21-,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=98.7608 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 357.47 g/mol | logS: -4.27943 | SlogP: 2.5555 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.121527 | Sterimol/B1: 2.25591 | Sterimol/B2: 3.5262 | Sterimol/B3: 5.61244 | |||
| Sterimol/B4: 6.17657 | Sterimol/L: 17.553 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 572.158 | Positive charged surface: 356.728 | Negative charged surface: 215.429 | Volume: 356 | |||
| Hydrophobic surface: 367.741 | Hydrophilic surface: 204.417 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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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