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| SMILES: | OC1(CCC2C3C(CCC12C)C1(C(CC3CCC)=CC(=O)CC1)C)CCC(O)=O |
| InChI: | InChI=1/C25H38O4/c1-4-5-16-14-17-15-18(26)6-10-23(17,2)19-7-11-24(3)20(22(16)19)8-12-25(24,29)13-9-21(27)28/h15-16,19-20,22,29H,4-14H2,1-3H3,(H,27,28)/t16-,19+,20+,22-,23+,24+,25-/m1/s1 |
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Potential Energy Epot(MMFF94)=151.444 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.575 g/mol | logS: -6.08926 | SlogP: 5.1404 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.221168 | Sterimol/B1: 2.40182 | Sterimol/B2: 4.01807 | Sterimol/B3: 4.96834 | |||
| Sterimol/B4: 8.89667 | Sterimol/L: 16.4254 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 622.282 | Positive charged surface: 415.453 | Negative charged surface: 206.83 | Volume: 403.75 | |||
| Hydrophobic surface: 400.833 | Hydrophilic surface: 221.449 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
