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| SMILES: | O(C(=O)C)C1CC2CCC3C4CCC(/C(/OC)=C\C=C\C(OC(C)(C)C)=O)C4(CCC3 C2(CC1)C)C |
| InChI: | InChI=1/C31H48O5/c1-20(32)35-22-15-17-30(5)21(19-22)11-12-23-24-13-14-26(31(24,6)18-16-25(23)30)27(34-7)9-8-10-28(33)36-29(2,3)4/h8-10,21-26H,11-19H2,1-7H3/b10-8+,27-9-/t21-,22+,23+,24-,25+,26-,30+,31-/m1/s1 |
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Potential Energy Epot(MMFF94)=190.837 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 500.72 g/mol | logS: -8.97116 | SlogP: 7.0052 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0663702 | Sterimol/B1: 2.44783 | Sterimol/B2: 4.51961 | Sterimol/B3: 4.57443 | |||
| Sterimol/B4: 8.10083 | Sterimol/L: 23.3871 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 807.135 | Positive charged surface: 566.083 | Negative charged surface: 241.052 | Volume: 517 | |||
| Hydrophobic surface: 661.563 | Hydrophilic surface: 145.572 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.