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| SMILES: | Fc1ccc(cc1)C(N(C(=O)c1[nH]c(cc1)-c1ccccc1)c1ccccc1OCC)C(=O)N C1CCCCC1 |
| InChI: | InChI=1/C33H34FN3O3/c1-2-40-30-16-10-9-15-29(30)37(33(39)28-22-21-27(36-28)23-11-5-3-6-12-23)31(24-17-19-25(34)20-18-24)32(38)35-26-13-7-4-8-14-26/h3,5-6,9-12,15-22,26,31,36H,2,4,7-8,13-14H2,1H3,(H,35,38)/t31-/m0/s1 |
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Potential Energy Epot(MMFF94)=186.44 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 539.651 g/mol | logS: -8.32438 | SlogP: 7.152 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.177236 | Sterimol/B1: 1.969 | Sterimol/B2: 2.47578 | Sterimol/B3: 8.65186 | |||
| Sterimol/B4: 10.6912 | Sterimol/L: 18.9602 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 826.618 | Positive charged surface: 514.959 | Negative charged surface: 311.659 | Volume: 524 | |||
| Hydrophobic surface: 767.458 | Hydrophilic surface: 59.16 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.