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| SMILES: | FC12C(C3CC(O)C(O)(C(=O)CO)C3(CC1[O-])C)CCC1=CC(=O)C=CC12C |
| InChI: | InChI=1/C21H26FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25,28H,3-4,8-10H2,1-2H3/q-1/t13-,14+,15-,16+,18-,19-,20+,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=146.047 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.431 g/mol | logS: -2.64457 | SlogP: 1.4786 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.264788 | Sterimol/B1: 2.41509 | Sterimol/B2: 4.56961 | Sterimol/B3: 4.60897 | |||
| Sterimol/B4: 7.38345 | Sterimol/L: 13.8937 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 537.775 | Positive charged surface: 322.126 | Negative charged surface: 215.65 | Volume: 353.75 | |||
| Hydrophobic surface: 300.503 | Hydrophilic surface: 237.272 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| 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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