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| SMILES: | OC1(CCC2C3C(CCC12C)C1(C(CC3)CCCC1)C)C\N=C\c1cc(ccc1O)C |
| InChI: | InChI=1/C28H41NO2/c1-19-7-10-25(30)20(16-19)17-29-18-28(31)15-12-24-22-9-8-21-6-4-5-13-26(21,2)23(22)11-14-27(24,28)3/h7,10,16-17,21-24,30-31H,4-6,8-9,11-15,18H2,1-3H3/b29-17+/t21-,22-,23-,24+,26+,27+,28+/m1/s1 |
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Potential Energy Epot(MMFF94)=180.929 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.641 g/mol | logS: -8.63117 | SlogP: 6.28342 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.056425 | Sterimol/B1: 2.4504 | Sterimol/B2: 3.08378 | Sterimol/B3: 4.7207 | |||
| Sterimol/B4: 6.69649 | Sterimol/L: 21.0517 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 693.083 | Positive charged surface: 513.722 | Negative charged surface: 179.362 | Volume: 445 | |||
| Hydrophobic surface: 597.983 | Hydrophilic surface: 95.1 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.