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| SMILES: | P(OCC1OC(N2C=CC(=NC2=O)N)C([O-])C1O)(OP(OCC[N+](C)(C)C)(O)=O )(O)=O |
| InChI: | InChI=1/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19H,6-8H2,1-3H3,(H,22,23)(H,24,25)(H2,15,16,21)/t9-,11-,12-,13-/m1/s1 |
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Potential Energy Epot(MMFF94)=-78.2616 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 488.327 g/mol | logS: 0.16822 | SlogP: -3.0058 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0752631 | Sterimol/B1: 4.44383 | Sterimol/B2: 4.94635 | Sterimol/B3: 5.41529 | |||
| Sterimol/B4: 5.51318 | Sterimol/L: 19.6114 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 730.469 | Positive charged surface: 485.542 | Negative charged surface: 244.927 | Volume: 388.125 | |||
| Hydrophobic surface: 322.386 | Hydrophilic surface: 408.083 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 10 | Acid groups: 1 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| 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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