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| SMILES: | P(OCC1OC(NC(=O)CNC=O)C(O)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C8H15N2O9P/c11-3-9-1-5(12)10-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H,9,11)(H,10,12)(H2,15,16,17)/p-2/t4-,6-,7-,8+/m0/s1 |
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Potential Energy Epot(MMFF94)=-8.37419 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 312.171 g/mol | logS: 0.67283 | SlogP: -5.9296 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.122522 | Sterimol/B1: 2.55887 | Sterimol/B2: 4.57278 | Sterimol/B3: 4.72981 | |||
| Sterimol/B4: 5.14944 | Sterimol/L: 14.5496 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 472.122 | Positive charged surface: 262.419 | Negative charged surface: 209.704 | Volume: 229.75 | |||
| Hydrophobic surface: 149.16 | Hydrophilic surface: 322.962 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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