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| SMILES: | O(C(=O)C)C1CCC2(C3C(CCC2C1(C)C)(C)C1(C(C2CC(CCC2(CC1)C)(C(=O )[O-])C)=CC3=O)C)C |
| InChI: | InChI=1/C32H48O5/c1-19(33)37-24-10-11-30(6)23(27(24,2)3)9-12-32(8)25(30)22(34)17-20-21-18-29(5,26(35)36)14-13-28(21,4)15-16-31(20,32)7/h17,21,23-25H,9-16,18H2,1-8H3,(H,35,36)/p-1/t21-,23+,24-,25+,28+,29-,30-,31+,32+/m0/s1 |
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Potential Energy Epot(MMFF94)=158.369 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 511.723 g/mol | logS: -8.37605 | SlogP: 5.6487 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.135054 | Sterimol/B1: 3.80231 | Sterimol/B2: 4.17565 | Sterimol/B3: 5.41437 | |||
| Sterimol/B4: 5.88657 | Sterimol/L: 19.2375 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 715.962 | Positive charged surface: 464.042 | Negative charged surface: 251.92 | Volume: 526.375 | |||
| Hydrophobic surface: 509.85 | Hydrophilic surface: 206.112 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| 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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