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| SMILES: | O1C2C(OC3OC(CC(=O)C13O)C)C([O-])C([NH2+]C)C(O)C2NC |
| InChI: | InChI=1/C14H23N2O7/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/h5,7-13,15-16,18,20H,4H2,1-3H3/q-1/p+1/t5-,7+,8-,9-,10+,11-,12+,13-,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=84.7229 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 332.353 g/mol | logS: 0.08446 | SlogP: -3.5136 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.123407 | Sterimol/B1: 3.38733 | Sterimol/B2: 3.65876 | Sterimol/B3: 4.45089 | |||
| Sterimol/B4: 7.57103 | Sterimol/L: 12.8807 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 524.573 | Positive charged surface: 399.438 | Negative charged surface: 125.134 | Volume: 292.125 | |||
| Hydrophobic surface: 320.544 | Hydrophilic surface: 204.029 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 1 | Basic groups: 1 | |||
| 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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