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| SMILES: | OC1CCC2(C3C(CCC2C1(C)C)(C)C1(C(C2=CC(CCC2(CC1)C)(C(OC)=O)C)= CC3=O)C)C |
| InChI: | InChI=1/C31H46O4/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)33)21(32)17-19-20-18-28(4,25(34)35-8)14-13-27(20,3)15-16-30(19,31)6/h17-18,22-24,33H,9-16H2,1-8H3/t22-,23+,24-,27-,28+,29-,30+,31+/m1/s1 |
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Potential Energy Epot(MMFF94)=257.663 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 482.705 g/mol | logS: -7.83372 | SlogP: 6.4211 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.189912 | Sterimol/B1: 4.06164 | Sterimol/B2: 5.34177 | Sterimol/B3: 5.40427 | |||
| Sterimol/B4: 5.85177 | Sterimol/L: 16.0067 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 684.814 | Positive charged surface: 490.939 | Negative charged surface: 193.874 | Volume: 486.875 | |||
| Hydrophobic surface: 505.802 | Hydrophilic surface: 179.012 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| 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.