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| SMILES: | O(C(=O)CCC(=O)[O-])C1CCC2C3C(C4C(=CC(O)CC4)CC3)CCC12C |
| InChI: | InChI=1/C22H32O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h12,14-19,23H,2-11H2,1H3,(H,24,25)/p-1/t14-,15-,16+,17+,18-,19+,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=52.8938 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 375.485 g/mol | logS: -4.36565 | SlogP: 2.3619 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.14156 | Sterimol/B1: 2.40282 | Sterimol/B2: 2.50586 | Sterimol/B3: 5.95539 | |||
| Sterimol/B4: 8.3874 | Sterimol/L: 18.0801 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 628.129 | Positive charged surface: 441.951 | Negative charged surface: 186.179 | Volume: 367.125 | |||
| Hydrophobic surface: 426.12 | Hydrophilic surface: 202.009 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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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