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| SMILES: | P(OC1CC(CCC1C(C)C)C)(=O)(C(O)c1ccccc1F)c1ccc(N(C)C)cc1 |
| InChI: | InChI=1/C25H35FNO3P/c1-17(2)21-15-10-18(3)16-24(21)30-31(29,20-13-11-19(12-14-20)27(4)5)25(28)22-8-6-7-9-23(22)26/h6-9,11-14,17-18,21,24-25,28H,10,15-16H2,1-5H3/t18-,21+,24-,25+,31+/m1/s1 |
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Potential Energy Epot(MMFF94)=140.465 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 447.531 g/mol | logS: -6.06773 | SlogP: 4.9889 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.148875 | Sterimol/B1: 3.06764 | Sterimol/B2: 3.54901 | Sterimol/B3: 5.1051 | |||
| Sterimol/B4: 10.7292 | Sterimol/L: 14.173 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 705.293 | Positive charged surface: 498.53 | Negative charged surface: 206.763 | Volume: 443.5 | |||
| Hydrophobic surface: 610.599 | Hydrophilic surface: 94.694 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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.