Type: Neutral
Formula: C11H16N2O6
SMILES: |
O1C(CO)C(O)C(O)C1N1C=C(CC)C(=O)NC1=O |
InChI: |
InChI=1/C11H16N2O6/c1-2-5-3-13(11(18)12-9(5)17)10-8(16)7(15)6(4-14)19-10/h3,6-8,10,14-16H,2,4H2,1H3,(H,12,17,18)/t6-,7-,8-,10-/m1/s1 |
MOE's Descriptors
Physical Properties | | | |
Molecular Weight: 272.257 g/mol | logS: -0.40382 | SlogP: -1.7289 | Reactive groups: 0 |
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Topological Properties | | | |
Globularity: 0.129908 | Sterimol/B1: 2.30981 | Sterimol/B2: 4.14806 | Sterimol/B3: 4.3717 |
Sterimol/B4: 4.88718 | Sterimol/L: 13.5389 | | | |
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Surface and Volume Properties | | | |
Accessible surface: 471.933 | Positive charged surface: 326.123 | Negative charged surface: 145.811 | Volume: 232.125 |
Hydrophobic surface: 201.189 | Hydrophilic surface: 270.744 | | |
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Pharmacophoric Properties | | | |
Hydrogen bond donors: 4 | 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. | | | |