Type: Neutral
Formula: C12H23ClN2O6
SMILES: |
ClCCNC(=O)NC(C(OC)C(OC)C(O)COC)C=O |
InChI: |
InChI=1/C12H23ClN2O6/c1-19-7-9(17)11(21-3)10(20-2)8(6-16)15-12(18)14-5-4-13/h6,8-11,17H,4-5,7H2,1-3H3,(H2,14,15,18)/t8-,9-,10-,11-/m1/s1 |
MOE's Descriptors
Physical Properties | | | |
Molecular Weight: 326.777 g/mol | logS: -0.62754 | SlogP: -0.8708 | Reactive groups: 1 |
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Topological Properties | | | |
Globularity: 0.104784 | Sterimol/B1: 2.15933 | Sterimol/B2: 3.23171 | Sterimol/B3: 4.77825 |
Sterimol/B4: 8.57363 | Sterimol/L: 16.6598 | | | |
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Surface and Volume Properties | | | |
Accessible surface: 577.624 | Positive charged surface: 421.304 | Negative charged surface: 156.32 | Volume: 300 |
Hydrophobic surface: 356.042 | Hydrophilic surface: 221.582 | | |
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Pharmacophoric Properties | | | |
Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 |
Chiral centers: 4 | | | |
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Drug- and Lead-like Properties | | | |
Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | |
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Ions/Tautomers related molecules: no related molecules available. | | | |