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| SMILES: | Fc1ccc(cc1)C(N(C(=O)C1Oc2c(OC1)cccc2)CCCOCC)C(=O)NC1CCCCC1 |
| InChI: | InChI=1/C28H35FN2O5/c1-2-34-18-8-17-31(28(33)25-19-35-23-11-6-7-12-24(23)36-25)26(20-13-15-21(29)16-14-20)27(32)30-22-9-4-3-5-10-22/h6-7,11-16,22,25-26H,2-5,8-10,17-19H2,1H3,(H,30,32)/t25-,26+/m1/s1 |
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Potential Energy Epot(MMFF94)=148.123 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 498.595 g/mol | logS: -6.07927 | SlogP: 4.5064 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0900696 | Sterimol/B1: 2.37192 | Sterimol/B2: 4.39171 | Sterimol/B3: 4.59865 | |||
| Sterimol/B4: 14.1739 | Sterimol/L: 19.6819 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 826.543 | Positive charged surface: 563.095 | Negative charged surface: 263.448 | Volume: 481.25 | |||
| Hydrophobic surface: 748.187 | Hydrophilic surface: 78.356 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.