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| SMILES: | Oc1ccc(cc1)CC([NH3+])C(=O)NC1CC(=O)NCCCC(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)32-22-15-23(35)30-12-4-7-20(24(29)36)31-26(38)21(33-27(22)39)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,31,38)(H,32,37)(H,33,39)/p+1/t19-,20+,21+,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=80.4683 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: 0.230506 | Sterimol/B1: 2.11881 | Sterimol/B2: 4.62514 | Sterimol/B3: 6.25399 | |||
| Sterimol/B4: 9.76237 | Sterimol/L: 17.3375 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 770.472 | Positive charged surface: 518.744 | Negative charged surface: 251.728 | Volume: 508.75 | |||
| Hydrophobic surface: 515.33 | Hydrophilic surface: 255.142 | |||||
| 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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