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| SMILES: | OC1CCC2(C(CCC3=C2CCC2(C)C3(CCC2C(CCC=C(C)C)C)C)C1(C)C)C |
| InChI: | InChI=1/C30H50O/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/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22+,25-,26-,28-,29-,30+/m1/s1 |
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Potential Energy Epot(MMFF94)=215.298 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 426.729 g/mol | logS: -10.0352 | SlogP: 8.4791 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.08097 | Sterimol/B1: 2.99224 | Sterimol/B2: 4.13876 | Sterimol/B3: 4.59044 | |||
| Sterimol/B4: 7.84949 | Sterimol/L: 18.8895 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 704.001 | Positive charged surface: 510.944 | Negative charged surface: 193.057 | Volume: 476.5 | |||
| Hydrophobic surface: 565.958 | Hydrophilic surface: 138.043 | |||||
| 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.