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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C(NC(=O)C(NC(=O)C)CC(C)C)CC(C)C)C(=O)N |
| InChI: | InChI=1/C23H36N4O5/c1-13(2)10-19(25-15(5)28)22(31)27-20(11-14(3)4)23(32)26-18(21(24)30)12-16-6-8-17(29)9-7-16/h6-9,13-14,18-20,29H,10-12H2,1-5H3,(H2,24,30)(H,25,28)(H,26,32)(H,27,31)/t18-,19+,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=119.322 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 448.564 g/mol | logS: -4.98043 | SlogP: 0.98647 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.216579 | Sterimol/B1: 2.07725 | Sterimol/B2: 6.46219 | Sterimol/B3: 6.74924 | |||
| Sterimol/B4: 7.91783 | Sterimol/L: 16.0141 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 764.535 | Positive charged surface: 504.932 | Negative charged surface: 259.603 | Volume: 442.5 | |||
| Hydrophobic surface: 472.999 | Hydrophilic surface: 291.536 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.