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| SMILES: | OC(C(N1CC[NH+](CC1)C(C([O-])C(O)C(O)CO)C=O)C=O)C(O)C(O)CO |
| InChI: | InChI=1/C16H29N2O10/c19-5-9(13(25)15(27)11(23)7-21)17-1-2-18(4-3-17)10(6-20)14(26)16(28)12(24)8-22/h5-6,9-16,21-25,27-28H,1-4,7-8H2/q-1/p+1/t9-,10+,11+,12+,13-,14+,15+,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=114.033 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.42 g/mol | logS: 1.97293 | SlogP: -7.0899 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0918902 | Sterimol/B1: 2.79836 | Sterimol/B2: 3.30775 | Sterimol/B3: 4.92777 | |||
| Sterimol/B4: 8.14267 | Sterimol/L: 16.8112 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 631.901 | Positive charged surface: 446.157 | Negative charged surface: 185.744 | Volume: 361.625 | |||
| Hydrophobic surface: 294.09 | Hydrophilic surface: 337.811 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 10 | Acid groups: 1 | Basic groups: 1 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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