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| SMILES: | P(OCC1OC(n2c3ncnc(N)c3nc2)C([O-])C1O)(OCC([NH3+])Cc1ccccc1)( =O)[O-] |
| InChI: | InChI=1/C19H24N6O7P/c20-12(6-11-4-2-1-3-5-11)7-30-33(28,29)31-8-13-15(26)16(27)19(32-13)25-10-24-14-17(21)22-9-23-18(14)25/h1-5,9-10,12-13,15-16,19,26H,6-8,20H2,(H,28,29)(H2,21,22,23)/q-1/t12-,13+,15-,16-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=8.04724 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 479.41 g/mol | logS: -2.73482 | SlogP: -2.15403 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0436465 | Sterimol/B1: 3.31912 | Sterimol/B2: 3.39452 | Sterimol/B3: 4.51881 | |||
| Sterimol/B4: 9.11082 | Sterimol/L: 20.0968 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 743.305 | Positive charged surface: 487.009 | Negative charged surface: 256.296 | Volume: 403.875 | |||
| Hydrophobic surface: 416.103 | Hydrophilic surface: 327.202 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | Acid groups: 3 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| 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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