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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/C13H18N4O12P/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/h3-5,8-9,12,20H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/q-1/p-4/t4-,5-,8+,9+,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=89.4552 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 449.245 g/mol | logS: -0.17553 | SlogP: -7.6184 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0528741 | Sterimol/B1: 4.38218 | Sterimol/B2: 4.60046 | Sterimol/B3: 4.86657 | |||
| Sterimol/B4: 6.15979 | Sterimol/L: 18.0174 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 647.596 | Positive charged surface: 282.722 | Negative charged surface: 364.875 | Volume: 326.125 | |||
| Hydrophobic surface: 190.45 | Hydrophilic surface: 457.146 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 8 | 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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