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| SMILES: | O1C2(C(OC1CCC)CC1C3C(C4(C(=CC(=O)C=C4)CC3)C)C(O)CC12C)C(=O)[ O-] |
| InChI: | InChI=1/C24H32O6/c1-4-5-19-29-18-11-16-15-7-6-13-10-14(25)8-9-22(13,2)20(15)17(26)12-23(16,3)24(18,30-19)21(27)28/h8-10,15-20,26H,4-7,11-12H2,1-3H3,(H,27,28)/p-1/t15-,16-,17+,18+,19-,20-,22-,23-,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=127.854 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.506 g/mol | logS: -4.8442 | SlogP: 1.9053 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.220549 | Sterimol/B1: 4.0539 | Sterimol/B2: 4.86455 | Sterimol/B3: 4.90977 | |||
| Sterimol/B4: 7.0549 | Sterimol/L: 15.1939 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 609.752 | Positive charged surface: 399.05 | Negative charged surface: 210.702 | Volume: 397 | |||
| Hydrophobic surface: 405.527 | Hydrophilic surface: 204.225 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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