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| SMILES: | O1C(CO)C(NC(=O)C(NC(=O)C)Cc2ccc(OC)cc2)C([O-])C1n1c2ncnc(N(C )C)c2nc1 |
| InChI: | InChI=1/C24H30N7O6/c1-13(33)28-16(9-14-5-7-15(36-4)8-6-14)23(35)29-18-17(10-32)37-24(20(18)34)31-12-27-19-21(30(2)3)25-11-26-22(19)31/h5-8,11-12,16-18,20,24,32H,9-10H2,1-4H3,(H,28,33)(H,29,35)/q-1/t16-,17-,18-,20+,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=114.011 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 512.547 g/mol | logS: -3.67552 | SlogP: -0.08263 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0694379 | Sterimol/B1: 2.16348 | Sterimol/B2: 3.5254 | Sterimol/B3: 5.18336 | |||
| Sterimol/B4: 10.1378 | Sterimol/L: 22.2076 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 825.433 | Positive charged surface: 615.309 | Negative charged surface: 210.125 | Volume: 472.125 | |||
| Hydrophobic surface: 599.669 | Hydrophilic surface: 225.764 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 8 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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