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| SMILES: | P(OCc1c[nH+]c(C)c([O-])c1C[NH2+]C(CCC[NH3+])C(=O)[O-])(=O)([ O-])[O-] |
| InChI: | InChI=1/C13H22N3O7P/c1-8-12(17)10(6-16-11(13(18)19)3-2-4-14)9(5-15-8)7-23-24(20,21)22/h5,11,16-17H,2-4,6-7,14H2,1H3,(H,18,19)(H2,20,21,22)/p-1/t11-/m1/s1 |
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Potential Energy Epot(MMFF94)=-109.146 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.299 g/mol | logS: -0.05879 | SlogP: -5.03518 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0803795 | Sterimol/B1: 2.5535 | Sterimol/B2: 4.22674 | Sterimol/B3: 5.95529 | |||
| Sterimol/B4: 7.00248 | Sterimol/L: 13.7577 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 530.771 | Positive charged surface: 329.563 | Negative charged surface: 201.208 | Volume: 303.625 | |||
| Hydrophobic surface: 233.335 | Hydrophilic surface: 297.436 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 6 | Basic groups: 3 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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