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| SMILES: | P(OCC1OC(n2cnc(C(=O)NC(CC(=O)[O-])C(=O)[O-])c2N)C(O)C1O)(=O) ([O-])[O-] |
| InChI: | InChI=1/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/p-4/t4-,5-,8+,9+,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=62.625 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 450.253 g/mol | logS: -0.10401 | SlogP: -8.0566 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0615429 | Sterimol/B1: 4.06238 | Sterimol/B2: 4.32114 | Sterimol/B3: 4.40032 | |||
| Sterimol/B4: 5.34821 | Sterimol/L: 17.9262 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 612.148 | Positive charged surface: 288.021 | Negative charged surface: 324.127 | Volume: 329 | |||
| Hydrophobic surface: 171.106 | Hydrophilic surface: 441.042 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 7 | Basic groups: 0 | |||
| 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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