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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-/m1/s1 |
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Potential Energy Epot(MMFF94)=174.525 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: 0.0843273 | Sterimol/B1: 3.04691 | Sterimol/B2: 3.8986 | Sterimol/B3: 4.14998 | |||
| Sterimol/B4: 8.79693 | Sterimol/L: 17.4244 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 692.471 | Positive charged surface: 513.54 | Negative charged surface: 178.93 | Volume: 462.125 | |||
| Hydrophobic surface: 563.71 | Hydrophilic surface: 128.761 | |||||
| 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.