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| SMILES: | P(OCC1OC(NCCCCC([NH3+])C(=O)[O-])C(=O)C(O)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C12H23N2O10P/c13-6(12(18)19)3-1-2-4-14-11-10(17)9(16)8(15)7(24-11)5-23-25(20,21)22/h6-9,11,14-16H,1-5,13H2,(H,18,19)(H2,20,21,22)/p-2/t6-,7-,8+,9+,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=25.1199 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 384.278 g/mol | logS: 0.28739 | SlogP: -7.1024 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0534969 | Sterimol/B1: 2.99152 | Sterimol/B2: 4.0957 | Sterimol/B3: 4.71885 | |||
| Sterimol/B4: 7.17455 | Sterimol/L: 16.2478 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 606.992 | Positive charged surface: 349.431 | Negative charged surface: 257.561 | Volume: 308.125 | |||
| Hydrophobic surface: 207.117 | Hydrophilic surface: 399.875 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 5 | 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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