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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)Cc1[nH+]c[nH]c1)C(=O) N |
| InChI: | InChI=1/C23H25N5O5/c24-21(30)19(10-15-6-8-18(29)9-7-15)27-22(31)20(11-17-12-25-14-26-17)28-23(32)33-13-16-4-2-1-3-5-16/h1-9,12,14,19-20,29H,10-11,13H2,(H2,24,30)(H,25,26)(H,27,31)(H,28,32)/p+1/t19-,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=40.8505 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 452.491 g/mol | logS: -4.0885 | SlogP: 0.85104 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.15411 | Sterimol/B1: 3.16681 | Sterimol/B2: 5.62966 | Sterimol/B3: 6.9212 | |||
| Sterimol/B4: 7.00874 | Sterimol/L: 16.9289 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 751.956 | Positive charged surface: 514.45 | Negative charged surface: 237.506 | Volume: 425.625 | |||
| Hydrophobic surface: 439.45 | Hydrophilic surface: 312.506 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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