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| SMILES: | Oc1ccc(cc1)CC([NH3+])C(=O)NC1CCCNC(=O)CC(NC(=O)C(NC1=O)Cc1cc ccc1)C(=O)N |
| InChI: | InChI=1/C27H34N6O6/c28-19(13-17-8-10-18(34)11-9-17)25(37)31-20-7-4-12-30-23(35)15-21(24(29)36)32-27(39)22(33-26(20)38)14-16-5-2-1-3-6-16/h1-3,5-6,8-11,19-22,34H,4,7,12-15,28H2,(H2,29,36)(H,30,35)(H,31,37)(H,32,39)(H,33,38)/p+1/t19-,20+,21+,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=93.9233 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 539.613 g/mol | logS: -3.95744 | SlogP: -1.97236 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.317705 | Sterimol/B1: 2.47705 | Sterimol/B2: 5.6271 | Sterimol/B3: 5.77712 | |||
| Sterimol/B4: 12.0431 | Sterimol/L: 16.5689 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 800.614 | Positive charged surface: 504.466 | Negative charged surface: 296.149 | Volume: 508 | |||
| Hydrophobic surface: 505.65 | Hydrophilic surface: 294.964 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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