Type: Ionized
Formula: C12H16NO3-
| SMILES: |
O=C(NCCC)C1C2CC(C=C2)C1C(=O)[O-] |
| InChI: |
InChI=1/C12H17NO3/c1-2-5-13-11(14)9-7-3-4-8(6-7)10(9)12(15)16/h3-4,7-10H,2,5-6H2,1H3,(H,13,14)(H,15,16)/p-1/t7-,8+,9+,10+/m1/s1 |
MOE's Descriptors
| Physical Properties | | | |
| Molecular Weight: 222.264 g/mol | logS: -0.89302 | SlogP: -0.2992 | Reactive groups: 0 |
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| Topological Properties | | | |
| Globularity: 0.0878541 | Sterimol/B1: 3.1571 | Sterimol/B2: 3.71456 | Sterimol/B3: 4.00423 |
| Sterimol/B4: 4.9353 | Sterimol/L: 13.1481 | | | |
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| Surface and Volume Properties | | | |
| Accessible surface: 430.885 | Positive charged surface: 294.148 | Negative charged surface: 136.736 | Volume: 215.625 |
| Hydrophobic surface: 284.443 | Hydrophilic surface: 146.442 | | |
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| Pharmacophoric Properties | | | |
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | 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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