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| SMILES: | OC1CCC2(C(CCC3=C2CCC2C3(CCC2C(CCC=C(C)C)C)C)C1(C)C)C |
| InChI: | InChI=1/C29H48O/c1-19(2)9-8-10-20(3)21-15-17-28(6)22(21)11-12-24-23(28)13-14-25-27(4,5)26(30)16-18-29(24,25)7/h9,20-22,25-26,30H,8,10-18H2,1-7H3/t20-,21-,22+,25-,26-,28+,29+/m0/s1 |
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Potential Energy Epot(MMFF94)=170.751 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.702 g/mol | logS: -9.51998 | SlogP: 8.089 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0747248 | Sterimol/B1: 1.969 | Sterimol/B2: 3.79176 | Sterimol/B3: 4.5967 | |||
| Sterimol/B4: 6.80139 | Sterimol/L: 20.139 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 697.697 | Positive charged surface: 512.324 | Negative charged surface: 185.372 | Volume: 461.25 | |||
| Hydrophobic surface: 568.141 | Hydrophilic surface: 129.556 | |||||
| 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.