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| SMILES: | OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)C(O)C3)C)C(=O)CO |
| InChI: | InChI=1/C21H30O5/c1-19-6-3-12(23)9-16(19)17(24)10-13-14(19)4-7-20(2)15(13)5-8-21(20,26)18(25)11-22/h9,13-15,17,22,24,26H,3-8,10-11H2,1-2H3/t13-,14+,15-,17-,19-,20-,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=143.386 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.466 g/mol | logS: -3.25462 | SlogP: 1.7816 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.147132 | Sterimol/B1: 2.09976 | Sterimol/B2: 3.18794 | Sterimol/B3: 5.36968 | |||
| Sterimol/B4: 6.02061 | Sterimol/L: 15.6685 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 547.605 | Positive charged surface: 375.266 | Negative charged surface: 172.339 | Volume: 346.125 | |||
| Hydrophobic surface: 338.889 | Hydrophilic surface: 208.716 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.