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| SMILES: | P1(OC2C(O1)C(OC2CO)N1C=CC(=O)NC1=O)(=O)[O-] |
| InChI: | InChI=1/C9H11N2O8P/c12-3-4-6-7(19-20(15,16)18-6)8(17-4)11-2-1-5(13)10-9(11)14/h1-2,4,6-8,12H,3H2,(H,15,16)(H,10,13,14)/p-1/t4-,6-,7-,8-/m1/s1 |
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Potential Energy Epot(MMFF94)=-14.6602 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 305.159 g/mol | logS: -0.42731 | SlogP: -3.0487 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.174594 | Sterimol/B1: 2.62554 | Sterimol/B2: 4.2007 | Sterimol/B3: 4.66977 | |||
| Sterimol/B4: 5.2768 | Sterimol/L: 12.6301 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 445.984 | Positive charged surface: 220.641 | Negative charged surface: 225.343 | Volume: 222.125 | |||
| Hydrophobic surface: 162.123 | Hydrophilic surface: 283.861 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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