Type: Neutral
Formula: C11H14N2O6
SMILES: |
O1C(CO)C(O)C(O)C1N1C=C(C=CC1=O)C(=O)N |
InChI: |
InChI=1/C11H14N2O6/c12-10(18)5-1-2-7(15)13(3-5)11-9(17)8(16)6(4-14)19-11/h1-3,6,8-9,11,14,16-17H,4H2,(H2,12,18)/t6-,8+,9-,11+/m0/s1 |
MOE's Descriptors
Physical Properties | | | |
Molecular Weight: 270.241 g/mol | logS: -0.43709 | SlogP: -2.807 | Reactive groups: 0 |
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Topological Properties | | | |
Globularity: 0.22038 | Sterimol/B1: 3.59038 | Sterimol/B2: 4.46764 | Sterimol/B3: 4.80325 |
Sterimol/B4: 4.89978 | Sterimol/L: 11.3041 | | | |
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Surface and Volume Properties | | | |
Accessible surface: 447.907 | Positive charged surface: 286.812 | Negative charged surface: 161.095 | Volume: 224.75 |
Hydrophobic surface: 160.544 | Hydrophilic surface: 287.363 | | |
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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. | | | |