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| SMILES: | OC1CCC2(C(CCC3=C2CCC2(C)C3(CCC2C(CCCC(C)C)C)C)C1(C)C)C |
| InChI: | InChI=1/C30H52O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h20-22,25-26,31H,9-19H2,1-8H3/t21-,22+,25+,26+,28-,29-,30+/m1/s1 |
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Potential Energy Epot(MMFF94)=186.786 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 428.745 g/mol | logS: -10.7574 | SlogP: 8.559 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0768936 | Sterimol/B1: 2.20648 | Sterimol/B2: 4.20224 | Sterimol/B3: 4.29986 | |||
| Sterimol/B4: 9.09012 | Sterimol/L: 18.6909 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 711.378 | Positive charged surface: 530.377 | Negative charged surface: 181.001 | Volume: 480.25 | |||
| Hydrophobic surface: 539.359 | Hydrophilic surface: 172.019 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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: no related molecules available.