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| SMILES: | P(OCC1OC(N2C=CC=C(C(=O)N)[CH-]2)C(O)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C11H16N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H2,12,16)(H2,17,18,19)/q-1/p-2/t7-,8+,9+,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=54.8234 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 333.213 g/mol | logS: -0.18056 | SlogP: -4.38901 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0763851 | Sterimol/B1: 2.55708 | Sterimol/B2: 3.27617 | Sterimol/B3: 3.77545 | |||
| Sterimol/B4: 6.09936 | Sterimol/L: 16.0359 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 499.104 | Positive charged surface: 230.862 | Negative charged surface: 268.243 | Volume: 258.25 | |||
| Hydrophobic surface: 199.801 | Hydrophilic surface: 299.303 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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