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| SMILES: | O(CC(O)Cn1c2c(nc1NC(Cc1ccccc1)C(=O)[O-])N(C)C(=O)NC2=O)c1ccc (cc1)C |
| InChI: | InChI=1/C25H27N5O6/c1-15-8-10-18(11-9-15)36-14-17(31)13-30-20-21(29(2)25(35)28-22(20)32)27-24(30)26-19(23(33)34)12-16-6-4-3-5-7-16/h3-11,17,19,31H,12-14H2,1-2H3,(H,26,27)(H,33,34)(H,28,32,35)/p-1/t17-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=38.4266 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 492.512 g/mol | logS: -5.39428 | SlogP: 0.97049 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0523585 | Sterimol/B1: 3.94195 | Sterimol/B2: 4.50919 | Sterimol/B3: 5.74183 | |||
| Sterimol/B4: 7.33758 | Sterimol/L: 20.6035 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 762.101 | Positive charged surface: 466.485 | Negative charged surface: 295.616 | Volume: 451 | |||
| Hydrophobic surface: 533.155 | Hydrophilic surface: 228.946 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| 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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