Type: Neutral
Formula: C12H16N2O5
SMILES: |
O1C(CO)C(O)CC1N1C=C(CC=C)C(=O)NC1=O |
InChI: |
InChI=1/C12H16N2O5/c1-2-3-7-5-14(12(18)13-11(7)17)10-4-8(16)9(6-15)19-10/h2,5,8-10,15-16H,1,3-4,6H2,(H,13,17,18)/t8-,9+,10+/m0/s1 |
MOE's Descriptors
Physical Properties | | | |
Molecular Weight: 268.269 g/mol | logS: -1.2906 | SlogP: -0.5336 | Reactive groups: 0 |
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Topological Properties | | | |
Globularity: 0.11419 | Sterimol/B1: 2.93617 | Sterimol/B2: 3.63117 | Sterimol/B3: 4.75446 |
Sterimol/B4: 4.96432 | Sterimol/L: 14.3451 | | | |
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Surface and Volume Properties | | | |
Accessible surface: 483.503 | Positive charged surface: 329.949 | Negative charged surface: 153.554 | Volume: 240 |
Hydrophobic surface: 232.548 | Hydrophilic surface: 250.955 | | |
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Pharmacophoric Properties | | | |
Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 |
Chiral centers: 3 | | | |
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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. | | | |