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| SMILES: | O=C1NC(=NC=2NCC(N(C1=2)C=O)CNc1ccc(cc1)C(=O)NC(CCCC(=O)[O-]) C(=O)[O-])N |
| InChI: | InChI=1/C21H25N7O7/c22-21-26-17-16(19(33)27-21)28(10-29)13(9-24-17)8-23-12-6-4-11(5-7-12)18(32)25-14(20(34)35)2-1-3-15(30)31/h4-7,10,13-14,23H,1-3,8-9H2,(H,25,32)(H,30,31)(H,34,35)(H4,22,24,26,27,33)/p-2/t13-,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=60.8916 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 485.457 g/mol | logS: -3.44773 | SlogP: -4.0892 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.069364 | Sterimol/B1: 2.39788 | Sterimol/B2: 3.28698 | Sterimol/B3: 6.17284 | |||
| Sterimol/B4: 7.11451 | Sterimol/L: 20.8684 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 754.707 | Positive charged surface: 463.174 | Negative charged surface: 291.533 | Volume: 420.125 | |||
| Hydrophobic surface: 299.157 | Hydrophilic surface: 455.55 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 4 | Acid groups: 4 | 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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