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| SMILES: | OC1(CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C)CCC(=O)[O-] |
| InChI: | InChI=1/C22H34O4/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/h3,15-18,23,26H,4-13H2,1-2H3,(H,24,25)/p-1/t15-,16-,17+,18-,20-,21-,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=110.712 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.502 g/mol | logS: -3.95671 | SlogP: 2.5713 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.14797 | Sterimol/B1: 2.32568 | Sterimol/B2: 4.47861 | Sterimol/B3: 4.93924 | |||
| Sterimol/B4: 5.74687 | Sterimol/L: 16.458 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 573.063 | Positive charged surface: 387.523 | Negative charged surface: 185.54 | Volume: 365.625 | |||
| Hydrophobic surface: 375.119 | Hydrophilic surface: 197.944 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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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