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| SMILES: | O1C2C(OC3OC(CC(=O)C13O)C)C([O-])C([NH2+]C)C([O-])C2[NH2+]C |
| InChI: | InChI=1/C14H22N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,20H,4H2,1-3H3/q-2/p+2/t5-,7-,8+,9+,10+,11-,12-,13-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=42.5938 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 332.353 g/mol | logS: 0.03733 | SlogP: -4.1016 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0957046 | Sterimol/B1: 3.19999 | Sterimol/B2: 3.45894 | Sterimol/B3: 4.29198 | |||
| Sterimol/B4: 7.44856 | Sterimol/L: 14.3611 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 533.754 | Positive charged surface: 400.981 | Negative charged surface: 132.773 | Volume: 293.5 | |||
| Hydrophobic surface: 293.006 | Hydrophilic surface: 240.748 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 2 | |||
| Chiral centers: 9 | ||||||
| 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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