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| SMILES: | P(OCC1OC([n+]2c[nH]c(C(OCC)=O)c2N)C([O-])C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C11H17N3O9P/c1-2-21-11(17)6-9(12)14(4-13-6)10-8(16)7(15)5(23-10)3-22-24(18,19)20/h4-5,7-8,10,15H,2-3H2,1H3,(H4,12,17,18,19,20)/q-1/p-1/t5-,7-,8-,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=-35.4627 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 365.235 g/mol | logS: -0.31945 | SlogP: -4.0109 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0883794 | Sterimol/B1: 3.20824 | Sterimol/B2: 3.83877 | Sterimol/B3: 5.44893 | |||
| Sterimol/B4: 5.92948 | Sterimol/L: 14.848 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 518.074 | Positive charged surface: 310.097 | Negative charged surface: 207.978 | Volume: 280.25 | |||
| Hydrophobic surface: 202.129 | Hydrophilic surface: 315.945 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 3 | |||
| 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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